Information card for entry 2231997

Structure parameters

• Chemical name: 1-{(1<i>Z</i>)-1-[6-(4-Chlorophenoxy)hexyloxy]-1-(2,4-difluorophenyl)prop- 1-en-2-yl}-1<i>H</i>-1,2,4-triazol-4-ium nitrate
• Formula: C23 H25 Cl F2 N4 O5
• Calculated formula: C23 H25 Cl F2 N4 O5
• SMILES: Clc1ccc(OCCCCCCOC(=C(n2nc[nH+]c2)\C)\c2ccc(F)cc2F)cc1.N(=O)(=O)[O-]
• Title of publication: 1-{(1<i>Z</i>)-1-[6-(4-Chlorophenoxy)hexyloxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl}-1<i>H</i>-1,2,4-triazol-4-ium nitrate
• Authors of publication: Wan, Wen-qian; Wang, Kai; Hu, Yong-hong; Shen, Fei; Yang, Wen-ge
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2617
• a: 35.538 ± 0.007 Å
• b: 8.555 ± 0.0017 Å
• c: 17.072 ± 0.003 Å
• α: 90°
• β: 105.21 ± 0.03°
• γ: 90°
• Cell volume: 5008.5 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.163
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes