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Neutron diffraction and 35Cl-NQR-T1 measurements of N-[2,6-dichlorophenyl]-2,2,2-trichloroacetamide, 2,6-Cl2C6H3NHCOCCl31

Published/Copyright: July 28, 2010
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Zeitschrift für Kristallographie - Crystalline Materials
From the journal Zeitschrift für Kristallographie - Crystalline Materials Volume 209 Issue 5

Abstract

N-[2,6-dichlorophenyl]-2,2,2-trichloroacetamide (2,6-Cl2C6H3NHCOCCl3) shows a bleaching out of certain 35Cl-NQR frequencies at a temperature of 159 K. The 35Cl-NQR spin lattice relaxation time (T1) was determined as function of temperature. The data of the trichloromethyl resonances lead to an activation energy of 23.7 kJ/mole for the bleaching out process. The chlorine atoms bonded to the phenyl ring show a normal temperature dependence of T1. In addition crystal structure determinations were made at three temperatures using neutron diffraction (117 K, 195 K, 373 K). The space group of the compound is P21/c = C[unk]h with four molecules per unit cell. The cell parameters are a = 1007(1) pm, b = 1168(1) pm, c = 1002(1) pm, β = 101.79(7)° (117 K), a = 1017(3) pm, b = 1194(3) pm, c = 1007(3) pm, β = 101.9(2)° (295 K), a = 1018.5(9) pm, b = 1208(1) pm, c = 1009(1) pm, β = 101.63(8)° (373 K). The molecules form intermolecular hydrogen bonds of the N–H…O–C type along [001]. An anharmonic behaviour of two of the trichloromethyl chlorine atoms was observed and studied as a function of temperature. The intramolecular distances and angles show no significant temperature variations.

Published Online: 2010-7-28
Published in Print: 1994-5-1

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  1. Crystallography with a pulsed neutron source
  2. Feasibility of phase determination in quasicrystals and microcrystals by means of multiple bragg scattering
  3. Physical properties and phase transition of tetragonal X2CuT4 · 2Q2O, X = K, Rb, NH4, ND4, T = C1, Br, Q = H, D
  4. Die Kristallstrukturen des (NH4)2Be4Cl10 und der analogen Alkalimetall-Verbindungen
  5. Vanadium oxide bronzes – the double mixed valence phases Cu[unk]Cu[unk](1−t)V[unk](2−t)V[unk](2−t)O5 A joint XRD and ESCA investigation
  6. Crystal structure of β′-Fe0.33V2O5
  7. Single crystal refinements of seven Sr1−xCaxCuO2 structures (x = 0–0.573) and of Ca2−ySryCuO3 (y = 0 and 0.134)
  8. Structure cristalline et moleculaire du thiophosphotris(enolpyruvate)
  9. Crystal structure of 4-hydroxy-4(3-methyl-5-oxo-4,5-dihydro-1H-pyrazo-4-yl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole
  10. Crystal and molecular structure of two Zn–Cu compounds: Zn(NH3)2Cu(CN)3 and [Zn(en)3]6[Cu5(CN)17] · nH2O (n = 8.4) containing novel [Cu2(CN)7]5− ion
  11. Crystal structure of lignocaine hydrochloride – palladium thiocyanate complex
  12. Crystal structure of lignocaine hydrochloride – nickel thiocyanate complex
  13. Crystal structure of diaquabissarcosinatocopper(II)
  14. Polysulphonylamines, XLVIII. Structure of N-trichloroacetyldimesylamine
  15. Neutron diffraction and 35Cl-NQR-T1 measurements of N-[2,6-dichlorophenyl]-2,2,2-trichloroacetamide, 2,6-Cl2C6H3NHCOCCl31
  16. Crystal structure of N-carbobenzoxy-glycine 1
  17. Crystal structure of barium dihydride, BaH2
  18. Crystal structure of [2.2]parabenzeno-(4,7)-1,5-dimethylisatinophane, C20H19NO2
  19. Crystal structure of (E,S)-(-)-(1-methoxyethyl)[(1,3,3-trimethyl-indoline-2-ylidene)-methyl]ketone, C16H21NO2
  20. Crystal structure of tricarbonyl(η6-syn-8,16-difluoro[2.2]-metacyclophane)chromium(0), C19H14CrF2O3
  21. Crystal structure of 6-chloro-5,5-bis(methylcarboxylato)-6-phospha-bicyclo[2.2.1]hept-2-ene, C6H6PCl(COOCH3)2
  22. Crystal structure of methylammonium citrate, C7H13NO7
  23. Crystal structure of 2,8,14,20-tetramethylpentacyclo-[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol, C32H32O8
  24. Crystal structure of 2,8,14,20-tetramethylpentacyclo-[19.3.1.13,7.19,13.115,19]octacosa-1-(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octaethyl ether, C48H64O8
  25. Crystal structure of 2,8,14,20-tetramethylpentacyclo-[19.3.1.13,7.19,13.115,19]octacosa-1-(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octaethyl ether, C48H64O8
https://doi.org/10.1524/zkri.1994.209.5.448

Articles in the same Issue

  1. Crystallography with a pulsed neutron source
  2. Feasibility of phase determination in quasicrystals and microcrystals by means of multiple bragg scattering
  3. Physical properties and phase transition of tetragonal X2CuT4 · 2Q2O, X = K, Rb, NH4, ND4, T = C1, Br, Q = H, D
  4. Die Kristallstrukturen des (NH4)2Be4Cl10 und der analogen Alkalimetall-Verbindungen
  5. Vanadium oxide bronzes – the double mixed valence phases Cu[unk]Cu[unk](1−t)V[unk](2−t)V[unk](2−t)O5 A joint XRD and ESCA investigation
  6. Crystal structure of β′-Fe0.33V2O5
  7. Single crystal refinements of seven Sr1−xCaxCuO2 structures (x = 0–0.573) and of Ca2−ySryCuO3 (y = 0 and 0.134)
  8. Structure cristalline et moleculaire du thiophosphotris(enolpyruvate)
  9. Crystal structure of 4-hydroxy-4(3-methyl-5-oxo-4,5-dihydro-1H-pyrazo-4-yl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole
  10. Crystal and molecular structure of two Zn–Cu compounds: Zn(NH3)2Cu(CN)3 and [Zn(en)3]6[Cu5(CN)17] · nH2O (n = 8.4) containing novel [Cu2(CN)7]5− ion
  11. Crystal structure of lignocaine hydrochloride – palladium thiocyanate complex
  12. Crystal structure of lignocaine hydrochloride – nickel thiocyanate complex
  13. Crystal structure of diaquabissarcosinatocopper(II)
  14. Polysulphonylamines, XLVIII. Structure of N-trichloroacetyldimesylamine
  15. Neutron diffraction and 35Cl-NQR-T1 measurements of N-[2,6-dichlorophenyl]-2,2,2-trichloroacetamide, 2,6-Cl2C6H3NHCOCCl31
  16. Crystal structure of N-carbobenzoxy-glycine 1
  17. Crystal structure of barium dihydride, BaH2
  18. Crystal structure of [2.2]parabenzeno-(4,7)-1,5-dimethylisatinophane, C20H19NO2
  19. Crystal structure of (E,S)-(-)-(1-methoxyethyl)[(1,3,3-trimethyl-indoline-2-ylidene)-methyl]ketone, C16H21NO2
  20. Crystal structure of tricarbonyl(η6-syn-8,16-difluoro[2.2]-metacyclophane)chromium(0), C19H14CrF2O3
  21. Crystal structure of 6-chloro-5,5-bis(methylcarboxylato)-6-phospha-bicyclo[2.2.1]hept-2-ene, C6H6PCl(COOCH3)2
  22. Crystal structure of methylammonium citrate, C7H13NO7
  23. Crystal structure of 2,8,14,20-tetramethylpentacyclo-[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol, C32H32O8
  24. Crystal structure of 2,8,14,20-tetramethylpentacyclo-[19.3.1.13,7.19,13.115,19]octacosa-1-(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octaethyl ether, C48H64O8
  25. Crystal structure of 2,8,14,20-tetramethylpentacyclo-[19.3.1.13,7.19,13.115,19]octacosa-1-(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octaethyl ether, C48H64O8
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