Information card for entry 2232271

Structure parameters

• Chemical name: Bis(1<i>H</i>-benzimidazol-1-yl)methane monohydrate
• Formula: C15 H14 N4 O
• Calculated formula: C15 H14 N4 O
• SMILES: n1(cnc2c1cccc2)Cn1cnc2c1cccc2.O
• Title of publication: Bis(1<i>H</i>-benzimidazol-1-yl)methane monohydrate
• Authors of publication: Shi, Tao; Jin, Shouwen; Zhu, Jianlong; Liu, YingJia; Shi, ChuanChuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2943
• a: 7.3035 ± 0.0006 Å
• b: 8.9731 ± 0.0008 Å
• c: 11.1943 ± 0.001 Å
• α: 103.578 ± 0.002°
• β: 103.408 ± 0.002°
• γ: 96.934 ± 0.001°
• Cell volume: 681.67 ± 0.1 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: 0.1178
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes