Information card for entry 8102732

Structure parameters

• Common name: 1-(1H-benzimidazole)methyl-1H-benztriazole dihydrate
• Formula: C14 H15 N5 O2
• Calculated formula: C14 H15 N5 O2
• SMILES: O.n1c2c(n(Cn3c4c(nn3)cccc4)c1)cccc2.O
• Title of publication: Crystal structure of 1-(1H-benzimidazole)methyl-1H-benztriazole dihydrate, C14H11N5 · 2H2O
• Authors of publication: Xue-Wen Zhu; Ying-Jun Zhang; Xu-Zhao Yang; Heng-Yu Qian; Chun-Xia Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 2
• Pages of publication: 405
• a: 12.437 Å
• b: 7.146 Å
• c: 15.922 Å
• α: 90°
• β: 97.03°
• γ: 90°
• Cell volume: 1404.43 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No