Information card for entry 2007050

Structure parameters

• Formula: C18 H12 Cl N5
• Calculated formula: C18 H12 Cl N5
• SMILES: Clc1ccc(cc1)n1c(nnc1c1ccccn1)c1ccccn1
• Title of publication: 3,5-Bis(2-pyridyl)-4-<i>p</i>-chlorophenyl-4<i>H</i>-1,2,4-triazole
• Authors of publication: Wang, Zuoxiang; Bai, Zhiping; Yang, Jiaxiang; Okamoto, Ken-ichi; You, Xiaozeng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 438 - 439
• a: 8.949 ± 0.002 Å
• b: 11.593 ± 0.002 Å
• c: 8.6175 ± 0.0009 Å
• α: 97.89 ± 0.01°
• β: 110.715 ± 0.009°
• γ: 100.44 ± 0.02°
• Cell volume: 802.4 ± 0.3 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0515
• Goodness-of-fit parameter for significantly intense reflections: 1.282
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No