Information card for entry 2010645

Structure parameters

• Chemical name: 4-[(4-Hydroxybenzylidene)amino]-1,2,4-triazole Hemihydrate
• Formula: C9 H9 N4 O1.5
• Calculated formula: C9 H9 N4 O1.5
• SMILES: N(=C\c1ccc(cc1)O)/n1cnnc1.O
• Title of publication: 4-(4-Hydroxybenzylideneamino)-4<i>H</i>-1,2,4-triazole hemihydrate
• Authors of publication: Zhu, Dun-Ru; Xu, Yan; Liu, Yong-Jiang; Song, You; Zhang, Yong; You, Xiao-Zeng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 242 - 243
• a: 14.134 ± 0.002 Å
• b: 12.491 ± 0.002 Å
• c: 12.063 ± 0.002 Å
• α: 90°
• β: 119.483 ± 0.01°
• γ: 90°
• Cell volume: 1853.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0874
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections: 1.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No