Information card for entry 2014986

Structure parameters

• Chemical name: tris(1H-benzimidazol-2-ylmethyl)amine monohydrate
• Formula: C24 H23 N7 O
• Calculated formula: C24 H23 N7 O
• SMILES: N(Cc1[nH]c2c(n1)cccc2)(Cc1[nH]c2c(n1)cccc2)Cc1nc2ccccc2[nH]1.O
• Title of publication: Tris(1<i>H</i>-benzimidazol-2-ylmethyl)amine‒solvent adducts
• Authors of publication: Sheng-Run Zheng; Yong-Ru Liu; Xiang-Li Zheng; Xue-Li Zhang; Cheng-Yong Su
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o533 - o536
• a: 9.9731 ± 0.0006 Å
• b: 12.3273 ± 0.0007 Å
• c: 18.2323 ± 0.0011 Å
• α: 90°
• β: 91.508 ± 0.001°
• γ: 90°
• Cell volume: 2240.7 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No