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Information card for entry 8107163
Preview
| Coordinates | 8107163.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H7 N3 O |
|---|---|
| Calculated formula | C8 H7 N3 O |
| SMILES | C(=O)(c1[nH]c2c(cccc2)n1)N |
| Title of publication | The crystal structure of 1H-benzimidazole-2-carboxamide, C8H7N3O |
| Authors of publication | Ma, Hang; Tian, Qiang; Wan, Banglong |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 4 |
| Pages of publication | 599 - 600 |
| a | 9.9071 ± 0.0014 Å |
| b | 11.195 ± 0.0019 Å |
| c | 13.315 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1476.8 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0425 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | Synchrotron |
| Diffraction radiation X-ray symbol | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283646 (current) | 2023-05-10 | cif/ Adding structures of 8107163 via cif-deposit CGI script. |
8107163.cif |
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