Information card for entry 2203835

Structure parameters

• Chemical name: 2-(4-Pyridyl)-1H-benzimidazole trihydrate
• Formula: C12 H15 N3 O3
• Calculated formula: C12 H15 N3 O3
• SMILES: O.O.O.n1c([nH]c2c1cccc2)c1ccncc1
• Title of publication: 2-(4-Pyridyl)-1<i>H</i>-benzimidazole trihydrate
• Authors of publication: Huang, Xiao-Chun; Zhen, Ming-Hua; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o939 - o940
• a: 7.3913 ± 0.0006 Å
• b: 9.3377 ± 0.0008 Å
• c: 18.643 ± 0.002 Å
• α: 90°
• β: 94.209 ± 0.002°
• γ: 90°
• Cell volume: 1283.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.08
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes