Information card for entry 2007396

Structure parameters

• Chemical name: 3,5-Bis(2-pyridyl)-4-p-bromophenyl-1,2,4-triazole
• Formula: C18 H12 Br N5
• Calculated formula: C18 H12 Br N5
• SMILES: Brc1ccc(n2c(nnc2c2ncccc2)c2ncccc2)cc1
• Title of publication: 4-(<i>p</i>-Bromophenyl)-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Chen, Wei; Wang, Z. X.; Jian, F. F.; Bai, Z. P.; You, X. Z.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 851 - 852
• a: 18.4645 ± 0.0009 Å
• b: 8.0647 ± 0.0006 Å
• c: 21.9392 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3267 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.121
• Weighted residual factors for significantly intense reflections: 0.103
• Goodness-of-fit parameter for all reflections: 0.925
• Goodness-of-fit parameter for significantly intense reflections: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes