Information card for entry 2020633

Structure parameters

• Chemical name: 5,6-Dimethyl-2-(pyridin-2-yl)-1-[(pyridin-2-yl)methyl]-1<i>H</i>-benzimidazole
• Formula: C20 H18 N4
• Calculated formula: C20 H18 N4
• SMILES: n1(c2c(nc1c1ncccc1)cc(c(c2)C)C)Cc1ncccc1
• Title of publication: Conformational differences and intermolecular C—H···N interactions in three polymorphs of a bis(pyridinyl)-substituted benzimidazole
• Authors of publication: Geiger, David K.; DeStefano, Matthew R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 867 - 874
• a: 7.9688 ± 0.0005 Å
• b: 12.5553 ± 0.0008 Å
• c: 32.4903 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3250.7 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes