Home The crystal structure of 4-(3-(triphenylphosphonio)propyl)piperazin-1-ium dibromide trihydrate, C25H37Br2N2O3P
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The crystal structure of 4-(3-(triphenylphosphonio)propyl)piperazin-1-ium dibromide trihydrate, C25H37Br2N2O3P

  • Xibei Jia and Xiaomei Li ORCID logo EMAIL logo
Published/Copyright: October 29, 2024
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 240 Issue 1

Abstract

C25H37Br2N2O3P, monoclinic, P21/n (no. 14), a = 9.827(5) Å, b = 14.441(8) Å, c = 10.175(6) Å, β = 103.573(16)°, V = 1403.6(13) Å3, Z = 2, Rgt (F) = 0.0530, wRref (F 2) = 0.1105, T = 296 K.

CCDC no.: 2341138

The title crystal structure is shown in the figure (hydrogen atoms are omitted for clarity). 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 needle
Size: 0.14 × 0.08 × 0.05 mm
Wavelength: Mo Kα radiation (0.71073 Å)
μ: 2.97 mm−1
Diffractometer, scan mode: Bruker APEX-II, φ and ω
θ max, completeness: 27.5°, >99 %
N(hkl)measured, N(hkl)unique, R int: 31977, 6437, 0.169
Criterion for I obs, N(hkl)gt: I obs > 2 σ(I obs), 3,263
N(param)refined: 307
Programs: Bruker, 1 Olex2, 2 SHELX 3 , 4
Table 2:

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

Atom x y z U iso*/U eq
Br1 0.19266 (10) 0.36596 (7) 0.49004 (10) 0.0675 (3)
Br2 −0.01656 (10) 0.81477 (6) 0.01222 (10) 0.0658 (3)
P1 0.4777 (2) 0.42056 (15) 0.9153 (2) 0.0372 (5)
N1 0.0917 (7) 0.5851 (5) 0.7322 (8) 0.0430 (18)
N2 −0.0080 (9) 0.6728 (6) 0.4793 (8) 0.064 (2)
H2A −0.038746 0.728065 0.498293 0.076*
H2B −0.020904 0.668571 0.389992 0.076*
C1 0.5538 (8) 0.4141 (6) 1.0932 (8) 0.0384 (19)
C2 0.4699 (9) 0.4027 (5) 1.1851 (9) 0.044 (2)
H2 0.373048 0.400224 1.154795 0.053*
C3 0.5302 (10) 0.3953 (6) 1.3191 (9) 0.054 (3)
H3 0.474137 0.388274 1.380492 0.065*
C4 0.6723 (10) 0.3979 (5) 1.3647 (10) 0.057 (3)
H4 0.711624 0.393377 1.456999 0.069*
C5 0.7586 (9) 0.4073 (6) 1.2764 (10) 0.056 (2)
H5 0.855363 0.408632 1.307831 0.067*
C6 0.6976 (8) 0.4145 (6) 1.1409 (9) 0.050 (2)
H6 0.754330 0.419823 1.079876 0.060*
C7 0.5072 (8) 0.3133 (6) 0.8379 (7) 0.0404 (19)
C8 0.4037 (10) 0.2454 (6) 0.8106 (9) 0.051 (2)
H8 0.315348 0.256489 0.825517 0.061*
C9 0.4356 (12) 0.1602 (6) 0.7603 (9) 0.060 (3)
H9 0.368867 0.113367 0.742783 0.072*
C10 0.5657 (14) 0.1459 (7) 0.7368 (10) 0.066 (3)
H10 0.585447 0.089261 0.701931 0.079*
C11 0.6650 (12) 0.2111 (8) 0.7628 (11) 0.073 (3)
H11 0.753035 0.199236 0.747627 0.088*
C12 0.6366 (9) 0.2959 (7) 0.8120 (10) 0.063 (3)
H12 0.705053 0.341686 0.827979 0.075*
C13 0.5520 (8) 0.5116 (6) 0.8374 (9) 0.039 (2)
C14 0.5125 (10) 0.5180 (7) 0.6982 (10) 0.060 (3)
H14 0.459371 0.470780 0.649022 0.072*
C15 0.5499 (12) 0.5918 (9) 0.6317 (12) 0.075 (3)
H15 0.525079 0.593458 0.537759 0.090*
C16 0.6233 (12) 0.6635 (8) 0.7013 (13) 0.067 (3)
H16 0.645011 0.714817 0.654974 0.080*
C17 0.6652 (11) 0.6602 (7) 0.8396 (13) 0.069 (3)
H17 0.716066 0.708777 0.887384 0.082*
C18 0.6305 (10) 0.5825 (6) 0.9086 (10) 0.055 (3)
H18 0.660451 0.578959 1.002218 0.066*
C19 0.2956 (7) 0.4467 (5) 0.8845 (8) 0.041 (2)
H19A 0.255912 0.446550 0.787709 0.049*
H19B 0.249164 0.398576 0.924199 0.049*
C20 0.2662 (9) 0.5413 (6) 0.9428 (9) 0.049 (2)
H20A 0.278723 0.535935 1.039905 0.059*
H20B 0.332973 0.586481 0.925570 0.059*
C21 0.1185 (9) 0.5750 (7) 0.8806 (9) 0.051 (2)
H21A 0.051886 0.531419 0.902264 0.061*
H21B 0.104162 0.634267 0.920102 0.061*
C22 −0.0563 (9) 0.5988 (6) 0.6792 (9) 0.054 (2)
H22A −0.084557 0.657150 0.711907 0.065*
H22B −0.107984 0.549495 0.710266 0.065*
C23 −0.0894 (10) 0.5995 (7) 0.5276 (11) 0.065 (3)
H23A −0.066802 0.539787 0.494776 0.078*
H23B −0.188722 0.610570 0.492597 0.078*
C24 0.1450 (10) 0.6646 (8) 0.5442 (10) 0.070 (3)
H24A 0.182150 0.608999 0.512020 0.084*
H24B 0.194493 0.717422 0.519465 0.084*
C25 0.1672 (10) 0.6604 (7) 0.6938 (9) 0.060 (3)
H25A 0.266229 0.653038 0.734615 0.072*
H25B 0.136233 0.717873 0.726569 0.072*
O1 0.0706 (6) 0.8579 (6) 0.3464 (7) 0.0782 (19)
H1A 0.052879 0.865671 0.261241 0.117*
H1B −0.004244 0.864170 0.373695 0.117*
O2 −0.0628 (9) 0.6361 (5) 0.2056 (8) 0.076 (2)
H2C 0.001246 0.597788 0.199973 0.114*
H2D −0.067489 0.672421 0.138957 0.114*
O3 0.1075 (9) 0.4838 (5) 0.2082 (8) 0.087 (2)
H3A 0.139578 0.449608 0.276308 0.130*
H3B 0.072832 0.446156 0.144997 0.130*

1 Source of materials

(3-Bromopropyl)triphenylphosphonium bromide (0.1292 mol, 60 g) and anhydrous piperazine (0.0646 mol. 5.567 g) were suspended in anhydrous ethanol (40 g). The suspension liquid was stirred at 60 °C for 20 h. After the reaction, the temperature was lowered to 0 °C and filtered to obtain white solid. The white solid was heated with anhydrous ethanol (13.3 g) to 75 °C for 10 min, then cooled to 15 °C to filter, dry wet products to solid 10.2 g. The title crystals were obtained by slow evaporation from mixed solvent (methanol: 2-ethoxyethanol = 2: 1, v/v) at room temperature.

2 Experimental details

Absorption corrections were used by using multi-scan program. 1 The structure was solved with SHELX. 3 , 4 Hydrogen atoms were placed in their geometrically idealized positions. Hydrogen atoms were constrained to ride on their parent atoms.

3 Comment

As a widely used mechanical material, high-strength fiber composite materials can be effectively used in electronic devices, aerospace, security protection and national defense military fields. Various phenylphosphine derivatives participate in the preparation of high-strength fiber composite materials, especially in mechanical materials. The layered cerium phenylphosphonate (CeHPP) was prepared by reflux method, and the composite with aluminum diethylphosphonate (ADP) can effectively prepare flame retardant carbon fiber reinforced polyamide 6 (PA6/CF) composite. 5 Triphenylphosphine as a catalyst provides a feasible method for the preparation of thermoplastic epoxy resin and its fiber reinforced composites with good mechanical properties. 6 The addition of triphenylphosphine derivatives and other auxiliary materials can effectively enhance the properties of fiber reinforced polymers, where composites containing up to 76 wt% basalt fiber can be realized. 7

Each asymmetric unit contains one triphenylphosphonium group, one piperazinium group two bromide anions and three water molecules. The C–C distances are in the range of 1.338(14)–1.544(11) Å. The C–N distances are in the range of 1.422(12)–1.498(11) Å. 8 The C–P distances are in the range of 1.777(8)–1.792(9) Å. 9 The title molecule was assembled into a twisted structure by five hydrogen bonds. First hydrogen bond is O1–H1B–Br1, the distance of O1–H1B bond is 0.85 Å, the distance of H1B–Br1 bond is 2.56 Å, the angle of O1–H1B–Br1 is 166°. 10 Second hydrogen bond is N2–H2A–Br1, the distance of N2–H2A bond is 0.89 Å, the distance of H2A–Br1 bond is 2.52 Å, the angle of N2–H2A–Br1 is 163°. 11 Third hydrogen bond is O3–H3B–Br2, the distance of O3–H3B bond is 0.85 Å, the distance of H3B–Br2 bond is 2.46 Å, the angle of O3–H3B–Br2 is 167°. Fourth hydrogen bond is C19–H19A–N1, the distance of C19–H19A bond is 0.97 Å, the distance of H19A–N1 bond is 2.55 Å, the angle of C19–H19A–N1 is 108°, this hydrogen bond is an intramolecular hydrogen bond. Fifth hydrogen bond is C19–H19B–Br2, the distance of C19–H19B bond is 0.97 Å, the distance of H19B–Br2 bond is 2.79 Å, the angle of C19–H19B–Br2 is 154°.

Corresponding author: Xiaomei Li, Mechanical and Control Engineering College, BaiCheng Normal University, Baicheng, 137000, Jilin, P.R. China, E-mail:

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: None declared.

  3. Conflict of interest: The authors declare no conflicts of interest regarding this article.

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Received: 2024-09-13
Accepted: 2024-10-18
Published Online: 2024-10-29
Published in Print: 2025-02-25

© 2024 the author(s), published by De Gruyter, Berlin/Boston

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

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https://doi.org/10.1515/ncrs-2024-0369
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Articles in the same Issue

  1. Frontmatter
  2. New Crystal Structures
  3. Crystal structure of the co-crystal 2,4,6-triamino-1,3,5-triazine-1,3-dioxide — acetic acid (1/2) C7H14N6O6
  4. Crystal structure of the dinuclear mercury(II) complex bis(μ2-bromido)-dibromido-bis{1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-ethyl-5-methyl-imidazol)-κ1 N} dimercury(II), C26H30N10Hg2Br4
  5. Crystal structure of poly[hexaqua-pentakis(μ4-2,2′-bipyridine-4,4′-dicarboxylato-κ4 O:O′:O″:O‴)-(μ2-2,2′-bipyridine-4,4′-dicarboxylato-κ2 O:O)tetraytterbium(III)] hydrate, C36H26N6O16Yb2
  6. Hydrothermal synthesis and crystal structure of catena-poly[(1,10-phenanthroline-κ 2 N,N′)-bis(μ 2-nitroisophthalato-κ 3 O,O′:O″)nickel(II)], C20H13NiN3O7
  7. Crystal structure of 72,73,75,76-tetrafluoro-25,44-dimethyl-31,33,36,38-tetraoxo-31,32,33,36,37,38-hexahydro-3(2,7)-benzo[lmn][3,8]phenanthrolina-1,5(4,1)-dipyridin-1-iuma-2,4(1,2),7(1,4)-tribenzenacyclooctaphane-11,51-diium hexafluoridophosphate, [C46H28F4N4O4][PF6]2, a dicationic cyclophane
  8. Crystal structure of (E)-2-(4-(1H-imidazol-1-yl)benzylidene)-7-fluoro-3,4-dihydronaphthalen-1(2H)-one, C20H15FN2O
  9. The salt crystal structure of etoricoxib hydrochloride, C18H16Cl2N2O2S
  10. The structure of t-butyl 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate, C37H43FN2O5
  11. The crystal structure of (μ4-oxo)-tri(μ4-2,2′-bipyridine-6,6′-bis(olato)-κ5 O,O′:N:N′:O″)tetrazinc(II) – methylformamide (1/1), C33H25N7O8Zn4
  12. The co-crystal structure of 4-chlorobenzophenone–salicylhydrazide(1/1), C20H17ClN2O3
  13. Crystal structure of 9-fluoro-4-(6-methoxypyridin-2-yl)-5,6-dihydrobenzo[h]quinazolin-2-amine, C18H15FN4O
  14. The crystal structure of the co-crystal composed of benzhydrazide and 5-aminoisophthalic acid, C8H7NO4⋅C7H8N2O
  15. The cocrystal structure of praziquantel-hesperetin (1/1), C35H38N2O8
  16. Crystal structure of new barium manganese fluorides dihydrates, Ba10Mn2F25·2H2O
  17. The crystal structure of bis[μ2-(3-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)propanoate-κ2O:N)-bis(2,2′-bipyridine-κ2 N, N′)dicopper(II)]dinitrate, C42H36Cu2N12O10
  18. Crystal structure of (3,6-di(2-pyridyl)-4-phenylaminopyridazine-κ2N,N′)-bis(2-(p-toluene)pyridinyl-κ2C,N)-iridium(III) hexafluorophosphate –dichloromethane (1/1), C45H37Cl2F6IrN7P
  19. The crystal structure of 2-(2′-carboxybenzyl)benzoic acid, C15H12O5
  20. The crystal structure of dichlorido-[(E)-N′,N″-bis((2E,3E)-3-(hydroxyimino)butan-2-ylidene)-2-((E)-3-(hydroxyimino)butan-2-ylidene)hydrazine-1-carbohydrazonhydrazide-κ 4 N 4]cobalt(II), C13H22N9O3Cl2Co
  21. Crystal structure of (−)-flavesine H, C15H22N2O2
  22. Crystal structure of 3-methoxybenzyl 2-(6-methoxynaphthalen-2-yl)propanoate, C22H22O4
  23. Crystal structure of dicarbonyl(2-oxopyridin-1(2H)-olato-κ 2 O,O)iridium(I), C7H4IrNO4
  24. The crystal structure of 4-(3-(triphenylphosphonio)propyl)piperazin-1-ium dibromide trihydrate, C25H37Br2N2O3P
  25. The crystal structure of ethyl 5,6-dihydroxybenzofuran-3-carboxylate, C11H10O5
  26. Crystal structure of 14-(R)-(2′-cyano-phenoxy)-3,19-diacetyl andrographolide, C31H37NO7
  27. The twinned crystal structure of 10-(4-methyl benzoate)-2,8-diethyl-5,5-difluoro-1,3,7,9-tetramethyl-5H-di-pyrrolo[1,2-c:2′,1′-f] [1,3,2]diazaborinin-4-ium-5-uide, C25H29BF2N2O2
  28. The crystal structure of (9H-thioxanthen-9- ylidene)hydrazine monohydrate, C13H11N2SO0.5
  29. The crystal structure of pyridinium diaqua-{1,2-phenylenebis((carboxylatocarbonyl)amido-κ4 N,N′,O,O′)manganese(III), C15H14MnN3O8
  30. Crystal structure of the hydrogen storage active high entropy phase Tb0.82Sm0.18Ni0.83Co0.17Mg
  31. Crystal structure of diaqua-bis[5-methyl-1-(1H-pyrazol-3-yl)-1H-1,2,3-triazole-4-carboxylato-κ 2 N,O)]manganese(II), C14H16MnN10O6
  32. Crystal structures of diiodido-3-((pyridin-2-ylmethylene)amino)-2-(pyridin-3-yl)-2,3-dihydroquinazolin-4(1H)-one-cadmium(II)
  33. Synthesis and crystal structure of methyl 4-(2-ethoxy-2-oxoethoxy)-3,5-dimethoxybenzoate, C14H18O7
  34. Crystal structure of isoxazolo[4,5-b]pyridin-3-amine, C6H5N3O
  35. Crystal structure of 4-chloro-1-isobutyl-1H-imidazo, C14H14ClN3
  36. The crystal structure of 1,1,1,2,2,2-hexakis(2-methyl-2-phenylpropyl)distannane,C60H78Sn2
  37. The crystal structure of (2,7-dimethoxynaphthalene-1,8-diyl)bis((3-nitrophenyl)methanone), C26H18N2O8
  38. Crystal structure of diaqua-tetra((E)-(RS)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol-κ 1 N)zinc(II) dinitrate dihydrate, C60H76Cl8N14O14Zn
  39. The crystal structure of diphenyl bis(2-((diphenoxyphosphoryl)amino)ethyl)phosphoramidate monohydrate C40H42N3O10P3
  40. Crystal structure of 4,4′-bis(dibromomethyl)-1,1′-biphenyl, C14H10Br4
  41. Crystal structure of CaPtZn
  42. Crystal structure of 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid, C7H3ClF3NO2
  43. The crystal structure of (3′-(2-bromophenyl)-2-phenyl-[2,2′-bioxiran]-3-yl)(phenyl)methanone, C92H68O12Br4
  44. Crystal structure of ethyl 4-(4-benzylpiperazin-1-yl)benzoate, C20H24N2O2
  45. The crystal structure of bis(selenocyanato-κ1 N)-bis(methanol)-bis((1E,2E)-1,2-bis (1-(pyridin-4-yl)ethylidene)-hydrazine)iron(II) methanol solvate, C34H44FeN10O4Se2
  46. Crystal structure of (E)-1-(5-bromo-2-hydroxyphenyl)-3-(5-(4-methoxyphenoxy)-3-methyl-1-phenyl-1H-pyrazol-4-yl)prop-2-en-1-one, C26H21BrN2O4
  47. The crystal structure of methyl 4-(4-(methylsulfonyl)phenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C19H21NO5S
  48. Crystal structure of 1′,3′-dihydro-2,2′-spirobi[indene]-1,3-dione, C17H12O2
  49. Crystal structure of (E)-2,2′,3,3′-tetrahydro-[1,1′-biindenylidene]-4,4′-diol, C18H16O2
  50. Crystal structure of di-glycylglycinium squarate dihydrate, C12H22N4O12, at 105 K
  51. Crystal structure of {[(4-fluorophenyl)methyl]triphenylphosphonium}dibromocopper(I), [C25H21FP]+[CuBr2]−
  52. Crystal structure of poly[diaqua-bis(μ2-5-((pyridin-4-yl-methyl)amino)benzene-1,3-dicarboxylato-κ 2 N:O)cadmium(II)], C28H26CdN4O10
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