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Information card for entry 2243859
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| Coordinates | 2243859.cif |
|---|---|
| Structure factors | 2243859.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[(1<i>H</i>-Benzimidazol-1-yl)methyl]benzoic acid |
|---|---|
| Formula | C15 H12 N2 O2 |
| Calculated formula | C15 H12 N2 O2 |
| SMILES | C(=O)(c1ccccc1Cn1cnc2ccccc12)O |
| Title of publication | Crystal structure, Hirshfeld and electronic transition analysis of 2-[(1<i>H</i>-benzimidazol-1-yl)methyl]benzoic acid |
| Authors of publication | Ali, Arif; Muslim, Mohd; Kamaal, Saima; Ahmed, Adeeba; Ahmad, Musheer; Shahid, M.; Khan, Jamal A.; Dege, Necmi; Javed, Saleem; Mashrai, Ashraf |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 7 |
| Pages of publication | 755 - 758 |
| a | 6.569 ± 0.0008 Å |
| b | 12.7956 ± 0.0015 Å |
| c | 14.1278 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1187.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0907 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266840 (current) | 2021-07-01 | cif/ hkl/ Adding structures of 2243859 via cif-deposit CGI script. |
2243859.cif 2243859.hkl |
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Users of the data should acknowledge the original authors of the
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