Information card for entry 2235440

Structure parameters

• Chemical name: 1-{(<i>Z</i>)-1-[3-(4-Bromophenoxy)propoxy]-1-(2,4-difluorophenyl)prop-1-en- 2-yl}-1<i>H</i>-1,2,4-triazol-4-ium nitrate
• Formula: C20 H19 Br F2 N4 O5
• Calculated formula: C20 H19 Br F2 N4 O5
• SMILES: Brc1ccc(OCCCOC(=C(n2nc[nH+]c2)\C)\c2ccc(F)cc2F)cc1.O=N(=O)[O-]
• Title of publication: 1-{(<i>Z</i>)-1-[3-(4-Bromophenoxy)propoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl}-1<i>H</i>-1,2,4-triazol-4-ium nitrate
• Authors of publication: Shen, Fei; Guo, Song; Luan, Yuan-yuan; Wang, Kai; Hu, Yong-hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2010
• a: 8.303 ± 0.0017 Å
• b: 8.426 ± 0.0017 Å
• c: 16.17 ± 0.003 Å
• α: 91.1 ± 0.03°
• β: 95.8 ± 0.03°
• γ: 102.3 ± 0.03°
• Cell volume: 1098.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.123
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes