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Information card for entry 2311116
Preview
| Coordinates | 2311116.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | benzimidazole |
|---|---|
| Chemical name | 2-(1-Phenyl-1<i>H</i>-benzimidazol-2-yl)phenol |
| Formula | C19 H14 N2 O |
| Calculated formula | C19 H14 N2 O |
| SMILES | Oc1c(c2n(c3ccccc3n2)c2ccccc2)cccc1 |
| Title of publication | 2-(1-Phenyl-1H-benzimidazol-2-yl)phenol. |
| Authors of publication | Thiruvalluvar, A.; Rosepriya, S.; Jayamoorthy, K.; Jayabharathi, J.; Oztürk Yildirim, Sema; Butcher, R. J. |
| Journal of publication | Acta crystallographica. Section E, Structure reports online |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | Pt 1 |
| Pages of publication | o62 |
| a | 8.1941 ± 0.0006 Å |
| b | 9.5983 ± 0.0014 Å |
| c | 10.3193 ± 0.0018 Å |
| α | 64.637 ± 0.016° |
| β | 80.356 ± 0.01° |
| γ | 83.61 ± 0.009° |
| Cell volume | 722.3 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0664 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.162 |
| Weighted residual factors for all reflections included in the refinement | 0.171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311116.cif |
| 245588 | 2019-12-25 | cif/ Adding structures of 2311116 via cif-deposit CGI script. |
2311116.cif |
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.