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Information card for entry 8104951
Preview
| Coordinates | 8104951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H9 N3 O2 |
|---|---|
| Calculated formula | C13 H9 N3 O2 |
| SMILES | O=N(=O)c1ccc(n2c3c(nc2)cccc3)cc1 |
| Title of publication | A new polymorph of 1-(4-nitrophenyl)-1H-benzimidazole (C13H9N3O2) |
| Authors of publication | Ibrahim, Halliru; Zamisa, Sizwe J.; Bala, Muhammad D.; Friedrich, Holger B. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 1 |
| Pages of publication | 23 - 25 |
| a | 3.7375 ± 0.0001 Å |
| b | 27.968 ± 0.0006 Å |
| c | 10.2595 ± 0.0002 Å |
| α | 90° |
| β | 95.512 ± 0.001° |
| γ | 90° |
| Cell volume | 1067.47 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0924 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274114 (current) | 2022-03-30 | cif/ Adding structures of 8104951 via cif-deposit CGI script. |
8104951.cif |
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