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Information card for entry 8107587
Preview
| Coordinates | 8107587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H5 N O6 |
|---|---|
| Calculated formula | C8 H5 N O6 |
| Title of publication | The crystal structure of nitroterephthalic acid, C8H5NO6 |
| Authors of publication | Bourletidis How, Jeraldine Maire; Lemmerer, Andreas; Smith, Mark G. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 5 |
| Pages of publication | 875 - 876 |
| a | 12.8112 ± 0.0009 Å |
| b | 11.7614 ± 0.0008 Å |
| c | 11.1954 ± 0.0008 Å |
| α | 90° |
| β | 100.726 ± 0.003° |
| γ | 90° |
| Cell volume | 1657.4 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1127 |
| Weighted residual factors for all reflections included in the refinement | 0.1247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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 |
|---|---|---|---|
| 286868 (current) | 2023-10-10 | cif/ Adding structures of 8107587 via cif-deposit CGI script. |
8107587.cif |
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Users of the data should acknowledge the original authors of the
structural data.