Information card for entry 2228951

Structure parameters

• Chemical name: 4-(1-Ethyl-1<i>H</i>-1,3-benzimidazol-2-yl)-<i>N</i>,<i>N</i>-diphenylaniline monohydrate
• Formula: C27 H25 N3 O
• Calculated formula: C27 H25 N3 O
• SMILES: N(c1ccccc1)(c1ccccc1)c1ccc(cc1)c1nc2ccccc2n1CC.O
• Title of publication: 4-(1-Ethyl-1<i>H</i>-1,3-benzimidazol-2-yl)-<i>N</i>,<i>N</i>-diphenylaniline monohydrate
• Authors of publication: Wu, Tao; Wang, Kai; Jiang, Peng; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o417
• a: 12.278 ± 0.003 Å
• b: 9.269 ± 0.0019 Å
• c: 19.468 ± 0.004 Å
• α: 90°
• β: 97.81 ± 0.03°
• γ: 90°
• Cell volume: 2195 ± 0.8 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: 0.1038
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes