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Information card for entry 2312681
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| Coordinates | 2312681.cif |
|---|---|
| Structure factors | 2312681.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4,6-Triaminopyrimidinium 3-nitrobenzoate |
|---|---|
| Formula | C11 H12 N6 O4 |
| Calculated formula | C11 H12 N6 O4 |
| Title of publication | Supramolecular interactions in salts/cocrystals involving pyrimidine derivatives of sulfonate/carboxylic acid. |
| Authors of publication | Mohana, Marimuthu; Thomas Muthiah, Packianathan; McMillen, Colin D.; Butcher, Ray J. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 2 |
| Pages of publication | 61 - 67 |
| a | 21.581 ± 0.003 Å |
| b | 10.3368 ± 0.0016 Å |
| c | 13.853 ± 0.002 Å |
| α | 90° |
| β | 113.155 ± 0.005° |
| γ | 90° |
| Cell volume | 2841.4 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.092 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1283 |
| Weighted residual factors for all reflections included in the refinement | 0.1443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295689 (current) | 2024-10-31 | cif/ hkl/ Adding structures of 2312679, 2312680, 2312681 via cif-deposit CGI script. |
2312681.cif 2312681.hkl |
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Users of the data should acknowledge the original authors of the
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