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Information card for entry 2242113
Preview
| Coordinates | 2242113.cif |
|---|---|
| Structure factors | 2242113.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(Pyren-1-yl)-1<i>H</i>-benzimidazole |
|---|---|
| Formula | C23 H14 N2 |
| Calculated formula | C23 H14 N2 |
| SMILES | n1c2c([nH]c1c1c3c4c(cc1)ccc1c4c(cc3)ccc1)cccc2 |
| Title of publication | Crystal structure and DFT study of 2-(pyren-1-yl)-1<i>H</i>-benzimidazole |
| Authors of publication | Faizi, Md. Serajul Haque; Dege, Necmi; Malinkin, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| Pages of publication | 1180 - 1183 |
| a | 8.7344 ± 0.0008 Å |
| b | 9.5967 ± 0.0009 Å |
| c | 36.41 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3051.9 ± 0.5 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0941 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242113.cif 2242113.hkl |
| 198831 | 2017-07-20 | cif/ hkl/ Adding structures of 2242113 via cif-deposit CGI script. |
2242113.cif 2242113.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.