Information card for entry 2239005

Structure parameters

• Chemical name: 2-[(1<i>H</i>-Benzimidazol-1-yl)methyl]phenol benzene hemisolvate
• Formula: C17 H15 N2 O
• Calculated formula: C17 H15 N2 O
• SMILES: c1ccccc1.Oc1ccccc1Cn1cnc2c1cccc2
• Title of publication: 2-[(1<i>H</i>-Benzimidazol-1-yl)methyl]phenol benzene hemisolvate
• Authors of publication: Rivera, Augusto; Jiménez-Cruz, Leonardo; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o177
• a: 8.9351 ± 0.0011 Å
• b: 9.3268 ± 0.001 Å
• c: 9.9579 ± 0.0011 Å
• α: 73.098 ± 0.008°
• β: 69.124 ± 0.008°
• γ: 62.148 ± 0.008°
• Cell volume: 677.75 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0451
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes