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Information card for entry 8107234
Preview
| Coordinates | 8107234.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H15 N7 O3 |
|---|---|
| Calculated formula | C12 H15 N7 O3 |
| SMILES | O=C1NC(=O)c2c1cccc2.n1c(nc(nc1N)N)N.OC |
| Title of publication | Crystal structure of the cocrystal 2,4,6-triamino-1,3,5-triazine – 1H-isoindole-1,3(2H)-dione – methanol (1/1/1), C12H15N7O3 |
| Authors of publication | Christabel, Madeline; Zhou, Ruixue; Yan, Tianhao; Zhang, Haifei; Ding, Lifeng; Wang, Ruiyao |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 5 |
| Pages of publication | 853 - 855 |
| a | 7.1782 ± 0.0003 Å |
| b | 16.68 ± 0.0006 Å |
| c | 12.107 ± 0.0005 Å |
| α | 90° |
| β | 92.03 ± 0.002° |
| γ | 90° |
| Cell volume | 1448.69 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0537 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283927 (current) | 2023-05-22 | cif/ Adding structures of 8107234 via cif-deposit CGI script. |
8107234.cif |
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Users of the data should acknowledge the original authors of the
structural data.