Home Crystal structure of 2-(5-(pyridin-3-yl)-4-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)pyridine, C17H12N6
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Crystal structure of 2-(5-(pyridin-3-yl)-4-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)pyridine, C17H12N6

  • Hongtao Sun ORCID logo EMAIL logo , Hao Wu and Lili Zhang
Published/Copyright: July 8, 2020
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 235 Issue 5

Abstract

C17H12N6, monoclinic, P21/n (no. 14), a = 5.8617(14) Å, b = 15.845(4) Å, c = 15.326(4) Å, β = 92.650(5)°, V = 1422.0(6) Å3, Z = 4, Rgt(F) = 0.0449, wRref(F2) = 0.1132, T = 296(2) K.

CCDC no.: 2006279

The molecular structure is shown in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal:Colourless block
Size:0.28 × 0.22 × 0.20 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:0.09 mm−1
Diffractometer, scan mode:Bruker APEX-II, φ and ω
θmax, completeness:27.3°, >99%
N(hkl)measured, N(hkl)unique, Rint:8438, 3172, 0.027
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 2081
N(param)refined:208
Programs:Bruker [1], Olex2 [2], SHELX [3], [4]
Table 2:

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).

AtomxyzUiso*/Ueq
C10.6869(3)0.18375(10)0.64504(11)0.0402(4)
C20.8608(3)0.15050(10)0.58826(12)0.0411(4)
C31.0435(3)0.10567(11)0.62556(13)0.0486(4)
H31.0550980.0964000.6855160.058*
C41.2069(3)0.07522(12)0.57262(13)0.0547(5)
H41.3307160.0447880.5961780.066*
C51.1857(3)0.09008(12)0.48528(15)0.0606(5)
H51.2963040.0708390.4485150.073*
C60.9993(4)0.13378(13)0.45191(14)0.0618(5)
H60.9853430.1427150.3919220.074*
C70.4221(3)0.25962(10)0.70225(11)0.0397(4)
C80.2531(3)0.32541(11)0.71940(10)0.0402(4)
C90.2797(3)0.40879(11)0.69625(11)0.0445(4)
H90.4073450.4260290.6670900.053*
C100.1145(3)0.46604(12)0.71698(12)0.0526(5)
H100.1296430.5226860.7024740.063*
C11−0.0728(3)0.43868(13)0.75929(13)0.0563(5)
H11−0.1847160.4778970.7718240.068*
C120.0613(3)0.30276(12)0.76390(12)0.0494(5)
H120.0456000.2467900.7808940.059*
C130.5516(3)0.31017(9)0.55640(10)0.0348(4)
C140.3629(3)0.31396(11)0.49954(11)0.0432(4)
H140.2346390.2809700.5081290.052*
C150.3705(3)0.36842(12)0.42931(12)0.0516(5)
H150.2437240.3707060.3905740.062*
C160.7243(3)0.41275(12)0.47062(13)0.0584(5)
H160.8497530.4469730.4612870.070*
C170.7354(3)0.36066(11)0.54244(12)0.0463(4)
H170.8640110.3597940.5803350.056*
N10.5533(2)0.25411(8)0.63046(8)0.0368(3)
N20.6390(2)0.14924(9)0.71981(10)0.0491(4)
N30.4711(3)0.19719(9)0.75618(10)0.0490(4)
N40.8348(3)0.16448(10)0.50231(11)0.0580(4)
N5−0.1031(3)0.35806(11)0.78359(11)0.0622(5)
N60.5470(3)0.41764(10)0.41361(10)0.0586(4)

Source of material

All starting materials were used as received. A mixture of 2-(5-(pyridin-3-yl)-4-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)pyridine (0.300 g, 1 mmol) was added to 30 mL THF and stirred for 15 min under room temperature, then filtered. One night later, many colorless block crystals appeared in the solution, yield 53% (based on the raw title compound).

Experimental details

The structure was solved by direct methods with the SHELXS-2018 program. All H-atoms from C atoms were positioned with idealized geometry and refined using a riding model with C—H = 0.930 Å with Uiso(H) = 1.2Ueq(C)).

Comment

To the best of our knowledge, the title compound, 2-(5-(pyridin-3-yl)-4-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)pyridine, has been used as N-containing ligand to construct transition-metal coordination compounds, with metal ions such as Cu(I), Co(II), Ni(II), Zn(II) Ag(I) and Cd(II) [5], [6], [7], [8], [9], [10], [11], [12], [13]. However, the single crystal structure of it has not been reported. We herein report the crystal structure of the title compound.

As shown in the figure, the title compound crystallizes with one molecule in the asymmetric unit. There are four rings in the title compound, including three pyridine rings and one 1,2,4-triazole ring. Any two rings of the four rings are not co-planar. All of the bond lengths of the title compound are comparable with those in its complexes [5], [6], [7], [8], [9], [10], [11], [12], [13].

References

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Received: 2020-05-07
Accepted: 2020-05-28
Published Online: 2020-07-08
Published in Print: 2020-08-26

©2020 Hongtao Sun et al., published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 International License.

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  70. Crystal structure of 4,4′-(oxybis(methylene))bis(bromobenzene), C14H12Br2O
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  72. Crystal structure of dichlorido-bis(dimethyl sulphoxide-κO)-bis(4-methylbenzyl-κC1)tin(IV), C20H30Cl2O2S2Sn
  73. Crystal structure of (E)-2-amino-N′-(2-hydroxy-4-(2-(piperidin-1-yl)ethoxy)benzylidene)benzohydrazide monohydrate, C21H26N4O3 ⋅ H2O
  74. Crystal structure of chloridotris(4-chlorophenyl)(dimethyl sulfoxide-κO)tin(IV), C20H18Cl4OSSn
  75. Crystal structure of catena{di-aqua-sodium-[N-(hydroxyethyl), N-isopropyl-dithiocarbamato]}n, [C6H16NNaO2S2]n
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  77. Crystal structure of 6-methoxy-3-(5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl)-4H-chromen-4-one-methanol (1/1), C20H18N2O6
  78. Crystal structure of hexanedihydrazide, C6H14N4O2
  79. Crystal structure of tert-butyl 2-(hydroxymethyl)-5-{4-[(methoxycarbonyl)amino]phenyl}-2,5-dihydro-1H-pyrrole-1-carboxylate, C18H24N2O5
  80. Crystal structure of [(Z)-O-isopropyl N-(4-nitrophenyl)thiocarbamato-κS]-(triphenylphosphine-κP)-gold(I), C28H26AuN2O3PS
  81. Crystal structure of [O-ethyl N-(4-nitrophenyl)thiocarbamato-κS](tri-4-tolylphosphine-κP)gold(I) tetrahydrofuran solvate, C30H30AuN2O3PS, C4H8O
https://doi.org/10.1515/ncrs-2020-0223
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Articles in the same Issue

  1. Frontmatter
  2. Crystal structure of isopimara-7,15-dien-3-one, C20H30O
  3. Crystal structure of bis(6-aminopyridine-2-carboxylato-κ2O,N)-copper(II), C12H10O6N4Cu
  4. Crystal structure of 5,6-diphenyldibenzo[c, g]chrysene, C38H24
  5. Poly[bis(dimethylformamide-κO)-(μ8-5,5′′-dicarboxy-[1,1′:4′,1′′-terphenyl]-2′,3,3′′,5′-tetracarboxylato-κ8O:O1:O2:O3:O4:O5:O6:O7)dizinc(II)] — dimethylformamide (1/2), C18H19N2O8Zn
  6. The crystal structure of poly[bis(N,N-dimethylformamide-κ1O)(μ4- 2′,5,5′,5′′-tetracarboxy-[1,1′:4′,1′′-terphenyl]-3,3′′-dicarboxylato-κ4O:O′:O′′:O′′′)manganese(II)] — N,N-dimethylformamide (1/2), C36H40N4O16Mn
  7. Crystal structure of N,N-dimethyl-4-((7-nitrobenzo[c][1,2,5]thiadiazol-4-yl)ethynyl)aniline, C16H12N4O2S
  8. The crystal structure of 8a-methoxy 8a-methoxy-1,5,8a,9a-tetrahydro-4H-8,9-dioxa-3a1λ4-aza-8aλ4, C18H14BNO3
  9. Crystal structure of poly[diaqua-(μ2-5-isopropoxyisophthalato-κ2O:O′)-(μ2-(1,3-bis(3,5-di(1H-imidazol-1-yl)pyridine))-κ2N:N′)cobalt(II)] monohydrate, C22H25N5O8Co
  10. The crystal structure of acetoximium 1′-hydroxy-1H,1H′-5,5′-bitetrazole-1-olate monohydrate, C5H11N9O4
  11. Crystal structure of 3-(2-ethoxy-2-oxoethyl)-1-vinyl-1H-imidazol-3-ium hexafluoridophosphate(V), C9H13F6N2O2P
  12. The crystal structure of catena-poly[(μ2-4-(benzo[d]imidazol-2-yl)benzenecarboxylato-κ2N,O)-(μ2-4-(benzo[d]imidazol-2-yl)benzenecarboxylato-κ3N,O:O′)cadmium(II)]dihydrate, C28H22CdN4O6
  13. Enzyme-mediated synthesis and crystal structure of (2R,4S)-hydroxyketamine, C13H16ClNO2
  14. The crystal structure of bis(isothiocyanato-κ1N)-(methanol-κ1O)-[2-morpholine-4-yl-4,6-di(pyrazol-1-yl)-1,3,5-triazine-κ3N,N′,N′′] manganese(II), C16H18MnN10O2S2
  15. Crystal structure of bis{5-chloro-2-(((4-trifluoromethyl)imino)methyl)phenolato-κ2N,O}copper(II), C28H16Cl2CuF6N2O2
  16. Crystal structure of bis(1,3-phenylenedimethanaminium) bis(triiodide) tetraiodide – water (1/2) , C8H16I5N2O
  17. Crystal structure and anti-inflammatory activity of (3E,5E)-3,5-bis(2-fluorobenzylidene)-1-((4-fluorophenyl)sulfonyl)piperidin-4-one, C25H18F3NO3S
  18. The crystal structure of bis{3-(diphenylphosphaneyl)propanoato-κ2O,P}platinum(II) dihydrate, C30H28O6P2Pt
  19. The crystal structure of (E)-2-(4-((4-fluorobenzyl)oxy)styryl)-4,6-dimethoxybenzaldehyde, C24H21FO4
  20. Crystal structure of bis[3-methoxy-N-(1-(pyrazin-2-yl)ethylidene)benzohydrazonato-κ3O,N,N′]nickel(II), C28H26N8O4Ni
  21. Crystal structure of 1-(2-(pyridin-2-yl)-5-(pyridin-3-yl)-1,3,4-oxadiazol-3(2H)-yl)ethan-1-one, C14H12N4O2
  22. Synthesis and crystal structure of 3-N-acetyl-5-(pyridin-3-yl)-2-(quinolin-2-yl)-1,3,4-oxadiazoline, C18H14N4O2
  23. Crystal structure of 2-methyl-1H-perimidine, C12H10N2
  24. Crystal structure of (E)-2-(5,5-dimethyl-3-(4-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)oxy)styryl)cyclohex-2-en-1-ylidene)malononitrile, C25H19N5O4
  25. Structural elucidation of 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione isolated from Bulbine latifolia (L.) Wild, C24H18O8
  26. Crystal structure of 3-cinnamoyl-4-hydroxybenzoic acid, C16H12O4
  27. The crystal structure of poly[bis(μ4-2,3-pyridinedicarboxylato)-(μ2-oxalyl dihydrazide)-dicadmium(II) dihydrate], C16H16O12N6Cd2
  28. Synthesis and crystal structure of 1-{4-[(3-bromo-2-hydroxy-benzylidene)amino]phenyl}ethanone, C15H12BrNO2
  29. Synthesis and crystal structure of 1-{4-[(2-bromo-6-hydroxy-benzylidene)amino]phenyl}ethanone, C15H12BrNO2
  30. Crystal structure of (4-aminobenzoato-κ2O,O′)-[5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4N,N′,N′′,N′′′]nickel(II) perchlorate monohydrate, C23H44ClN5NiO7
  31. Crystal structure of 1-{4-[(4-fluoro-2-hydroxy-benzylidene)amino]phenyl}ethanone, C15H12FNO2
  32. Preparation and crystal structure of a non-symmetrical vanadium(II) dimer: tri-μ2-bromido-(hydrogen-tris(3-isopropyl-4-bromopyrazol-1-yl)borato-κ3N,N′,N′′)-tris(tetrahydrofuran-κO)divanadium(II) – tetrahydrofuran (1/1), C34H57BBr6N6O4V2
  33. Crystal structure of bis{2-(((4-(1-(hydroxyl-imino)ethyl)phenyl)imino)methyl)phenolato-κ2N,O}cobalt(II), C30H26CoN4O4
  34. Crystal structure of 3-((3-nitrophenyl)sulfonamido)propanoic acid — 4,4′-bipyridine (1/1), C19H18N4O6S
  35. Crystal structure of cyclo[diaqua-bis(μ2-3′,5-dicarboxy-[1,1′-biphenyl]-3,4′-dicarboxylato-κ4O,O′:O′′,O′′′)-bis(4,4′-bis(pyrid-4-yl)biphenyl-K1N)dicadmium(II)], C76H52Cd2N4O18
  36. Crystal structure of 1-(adamantan-1-yl)-3-aminothiourea, C11H19N3S
  37. Crystal structure of catena-poly[triaqua-(μ2-1,4-di(pyridin-4-yl)benzene-κ2N:N′)-(3′,5-dicarboxy-[1,1′-biphenyl]-3,4′-dicarboxylato-κO)nickel(II)], C32H26N2O11Ni
  38. Crystal structure of catena-poly[aqua-(μ4-4,4′-(pyridine-3,5-diyl)dibenzoato-κ4O,O′:O′′:O′′′)zinc(II)], C19H13NO5Zn
  39. Crystal structure of 4-(4′-(pyridin-4-yl)-[1,1′-biphenyl]-4-yl)pyridin-1-ium 2-carboxy-4-(3,5-dicarboxyphenoxy)benzoate hydrate, C38H28N2O10
  40. Crystal structure of 3-[(triisopropylsilanyl)-ethynyl]-6a,12a-dihydro-1H-1,4-diaza-benzo[α]anthracene-2,7,12-trione, C27H28N2O3Si
  41. Crystal structure of [(bis(1,10-phenanthroline-κ2N,N′)-(2-carboxy-4-(3-carboxy-5-carboxylatophenoxy)benzoato-κ2O:O′))nickel(II) monohydrate, (1,10-phenanthroline-κ2N:N′)-(μ2-(5-(3′,4′-dicarboxylphenoxy)-isophthalate-κ2O:O′))nickel(II)], C40H24N4O9Ni ⋅ H2O
  42. Crystal structure of 4-(3-(pyridin-3-yl)ureido)benzoic acid — adipic acid (2/1), C16H16N3O5
  43. Crystal structure of poly[bis{μ2-5-carboxy-4′-methyl-[1,1′-biphenyl]-3-carboxylato-κ2O:O′}-{μ2-4,4′-bipyridine-κ2N:N′}]cobalt(II), C40H30N2O8Co
  44. Crystal structure of aqua-(2,2′-bipyridine-κ2N,N′)(((3-nitrophenyl)sulfonyl)glycine-κ2N,O)copper(II) dihydrate, C18H20CuN4O9S
  45. Crystal structure of bis{2-bromo-6-(((4-(1-(methoxyimino)ethyl)phenyl)imino)methyl)phenolato-κ2N,O}copper(II), C32H28Br2CuN4O4
  46. Crystal structure of bis(2-(2-((2,6-dichlorophenyl)amino)phenyl)acetato-κ2O,O′)-(1,10-phenanthroline-κ2N,N′)zinc(II), C40H28Cl4N4O4Zn
  47. Crystal structure of 2-(3,6-dimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)-2-oxoethyl acetate, C14H17NO4
  48. Crystal structure of poly[dibromido-bis(μ2-1,6-di(1H-imidazol-1-yl)hexane-κ2N:N′)cadmium(II)], C24H36Br2N8Cd
  49. Synthesis and crystal structure of ((6R,7S)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)(phenyl)methanone hemihydrate, 2(C19H18N4OS) ⋅ H2O
  50. Crystal structure of 2-(5-(pyridin-3-yl)-4-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)pyridine, C17H12N6
  51. The crystal structure of N-((1E,2E)-1,3-bis(4-fluorophenyl)but-2-en-1-ylidene)-4-methylbenzenesulfonamide, C23H19F2NO2S
  52. Crystal structure of diacetato-κ1O-diethanol-κ1O-bis(μ2-2-(((2-hydroxyethyl)imino)methyl)-5-methoxyphenolato-κ4O,N,O′:O′′)dinickel(II), C28H42Ni2N2O12
  53. The crystal structure of catena-poly[chlorido-(μ2-1,4-bis(pyridin-3-yl-methoxy)benzene-κ2N:N′)copper(II)], C18H16ClN2O2Cu
  54. N′,N′′′-(((ethane-1,2-diylbis(oxy))bis(2,1-phenylene))bis(methaneylylidene))bis(2-hydroxybenzohydrazide)nickel(II), C30H24N4NiO6
  55. Crystal structure of (E)-3′,6′-bis(ethylamino)-2′,7′-dimethyl-2-(2-((quinolin-2-ylmethylene)amino)ethyl)spiro[isoindoline-1,9′-xanthen]-3-one, C38H37N5O2
  56. Crystal structure of 4,4′-di(1H-imidazol-1-yl)-1,1′-biphenyl-1-ium 5,3′,5′-tricarboxy-[1,10-biphenyl]-2-carboxylate, C25H17N2O8
  57. The crystal structure of 1-carboxy-2-(1H-indol-3-yl)-N,N,N-trimethylethan-1-ammonium chloride, C14H19N2O2Cl
  58. The crystal structure of 5-bromo-2-fluoronicotinic acid monohydrate, C6H5BrFNO3
  59. Crystal structure of ethyl 3-(trifluoromethyl)-1H-pyrazole-4-carboxylate, C7H7F3N2O2
  60. Crystal structure of tetrakis(1H-benzo[d]imidazol-3-ium) bis(μ5-phenylphosphonato)-pentakis(μ2-oxido)-decaoxo-penta-molybdenum dihydrate, C40H42Mo5N8O23P2
  61. Structure of 7-(3,3,4,4,5,5-hexafluoro-2-(2-methylbenzo[b]thiophen-3-yl)cyclopent-1-en-1-yl)-8-methylquinoline, C24H15F6NS
  62. Crystal structure of monocarbonyl[2-((cyclopentylmethylene)amino)-5-methylphenolato-κ2N,O] (tricyclohexylphosphine)rhodium(I), C32H48NO2PRh
  63. The crystal structure of fac-tricarbonyl(1,10-phenanthroline-κ2N,N′)-(pyrazole-κN)rhenium(I)nitrate, C18H12O3N4Re
  64. Crystal structure of poly[diaqua-bis(μ2-4-(3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl)benzoato-κ2N:O)nickel(II)], C28H22O6N8Ni
  65. Crystal structure of 4,4′-bis(pyridin-1-ium-4-yl)biphenyl poly[bis(μ2-4,4′-bis(pyrid-4-yl)biphenyl-K2N:N′)-tetrakis(μ4-4′-methyl-[1,1′-biphenyl]-3,5-dicarboxylato-K4O,O′:O′′:O′′′)-bis[[μ2-1,1′-biphenyl]-3-carboxyl-5-carboxylato-K2O:O′]tetracobalt(II)]— [1,1′-biphenyl]-3,5-dicarboxylic acid (1/2), C93H68N3O16Co2
  66. The crystal structure of 4a-formyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-1-2-6a,6b,9,9,12a-heptamethylpicen-10-yl acetate, C32H50O3
  67. Crystal structure of 3,3′-(1,2-phenylenebis(methylene))bis(1-methyl-1H-imidazol-3-ium) bis(hexafluoridophosphate), C16H20F12N4P2
  68. Crystal structure of catena-poly[diaqua-(μ2-tartrato-κ4O,O′:O′′,O′′′)zinc(II)], C4H8O8Zn
  69. The crystal structure of (6aR,6bS,8aS,8bR,9S,11aS,12aS,12bS)-10-(4-acetoxy-3-methylbutyl)-6a,8a,9-trimethyl-3,4,5,6,6a,6b,7,8,8a,8b,9,10,11a,12,12a,12b-hexadecahydro-1H-naphtho[2′,1′:4,5]indeno[2,1-b]furan-4-yl acetate, C31H48O5
  70. Crystal structure of 4,4′-(oxybis(methylene))bis(bromobenzene), C14H12Br2O
  71. Crystal structure of (N,N-dimethylsulphoxide)-[N-(3-ethoxy-2-(oxide)benzylidene)-3-methoxybenzenecarbohydrazonato-κ3N,O,O′]-dioxo-molybdenum(VI), C19H22MoN2O7S
  72. Crystal structure of dichlorido-bis(dimethyl sulphoxide-κO)-bis(4-methylbenzyl-κC1)tin(IV), C20H30Cl2O2S2Sn
  73. Crystal structure of (E)-2-amino-N′-(2-hydroxy-4-(2-(piperidin-1-yl)ethoxy)benzylidene)benzohydrazide monohydrate, C21H26N4O3 ⋅ H2O
  74. Crystal structure of chloridotris(4-chlorophenyl)(dimethyl sulfoxide-κO)tin(IV), C20H18Cl4OSSn
  75. Crystal structure of catena{di-aqua-sodium-[N-(hydroxyethyl), N-isopropyl-dithiocarbamato]}n, [C6H16NNaO2S2]n
  76. Crystal structure of 2,2,4,4,6,6-hexakis(4-chlorophenyl)-1,3,5,2,4,6-trithiatristanninane, C36H24Cl6S3Sn3
  77. Crystal structure of 6-methoxy-3-(5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl)-4H-chromen-4-one-methanol (1/1), C20H18N2O6
  78. Crystal structure of hexanedihydrazide, C6H14N4O2
  79. Crystal structure of tert-butyl 2-(hydroxymethyl)-5-{4-[(methoxycarbonyl)amino]phenyl}-2,5-dihydro-1H-pyrrole-1-carboxylate, C18H24N2O5
  80. Crystal structure of [(Z)-O-isopropyl N-(4-nitrophenyl)thiocarbamato-κS]-(triphenylphosphine-κP)-gold(I), C28H26AuN2O3PS
  81. Crystal structure of [O-ethyl N-(4-nitrophenyl)thiocarbamato-κS](tri-4-tolylphosphine-κP)gold(I) tetrahydrofuran solvate, C30H30AuN2O3PS, C4H8O
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