Information card for entry 2232020

Structure parameters

• Chemical name: 1-[(<i>Z</i>)-8-(4-Chlorophenoxy)-3-(2,4-difluorophenyl)-4-oxaocta- 2-en-2-yl]-1<i>H</i>-1,2,4-triazol-4-ium nitrate
• Formula: C21 H21 Cl F2 N4 O5
• Calculated formula: C21 H21 Cl F2 N4 O5
• SMILES: Clc1ccc(OCCCCO/C(=C(\n2nc[nH+]c2)C)c2ccc(F)cc2F)cc1.N(=O)(=O)[O-]
• Title of publication: 1-[(<i>Z</i>)-8-(4-Chlorophenoxy)-3-(2,4-difluorophenyl)-4-oxaocta-2-en-2-yl]-1<i>H</i>-1,2,4-triazol-4-ium nitrate
• Authors of publication: Chen, Jian-long; Wang, Kai; Shen, Yan; Ren, Li-li; Chen, Guo-guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2800
• a: 7.958 ± 0.0016 Å
• b: 31.635 ± 0.006 Å
• c: 9.185 ± 0.0018 Å
• α: 90°
• β: 97.29 ± 0.03°
• γ: 90°
• Cell volume: 2293.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1528
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes