Information card for entry 2231332

Structure parameters

• Chemical name: Bis(benzimidazol-1-yl)methane dihydrate
• Formula: C15 H16 N4 O2
• Calculated formula: C15 H16 N4 O2
• SMILES: n1(Cn2cnc3c2cccc3)cnc2c1cccc2.O.O
• Title of publication: Bis(benzimidazol-1-yl)methane dihydrate
• Authors of publication: Fang, Yuping; Jin, Shouwen; Chen, Bingxia; Ge, Yushuang; Yin, Huabing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2082
• a: 8.3752 ± 0.0009 Å
• b: 9.2079 ± 0.0008 Å
• c: 10.7199 ± 0.001 Å
• α: 100.288 ± 0.001°
• β: 101.495 ± 0.001°
• γ: 116.108 ± 0.002°
• Cell volume: 693.35 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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 all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1476
• 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