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Information card for entry 2020634
Preview
| Coordinates | 2020634.cif |
|---|---|
| Structure factors | 2020634.hkl |
| Original IUCr paper | HTML |
| 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 | 6.192 ± 0.0018 Å |
| b | 8.214 ± 0.003 Å |
| c | 16.488 ± 0.005 Å |
| α | 85.335 ± 0.009° |
| β | 85.257 ± 0.009° |
| γ | 85.774 ± 0.009° |
| Cell volume | 831.1 ± 0.5 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0905 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.1671 |
| Weighted residual factors for all reflections included in the refinement | 0.1964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKa |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188945 (current) | 2016-12-06 | cif/ Updating files of 2020633, 2020634 Original log message: Adding full bibliography for 2020633--2020634.cif. |
2020634.cif 2020634.hkl |
| 187320 | 2016-10-14 | cif/ hkl/ Adding structures of 2020633, 2020634 via cif-deposit CGI script. |
2020634.cif 2020634.hkl |
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Users of the data should acknowledge the original authors of the
structural data.