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Information card for entry 7247415
Preview
| Coordinates | 7247415.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Oxyma_B |
|---|---|
| Chemical name | Oxyma B |
| Formula | C6 H7 N3 O4 |
| Calculated formula | C6 H7 N3 O4 |
| SMILES | ON=C1C(=O)N(C)C(=O)N(C)C1=O |
| Title of publication | An experimental and computational investigation of the elusive anhydrous form of Oxyma-B |
| Authors of publication | Prohens, Rafel; Barbas, Rafael; de la Torre, Beatriz G.; Albericio, Fernando; Frontera, Antonio |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 41 |
| Pages of publication | 5818 - 5826 |
| a | 15.9305 ± 0.0005 Å |
| b | 7.0439 ± 0.0002 Å |
| c | 15.4405 ± 0.0006 Å |
| α | 90° |
| β | 116.292 ± 0.003° |
| γ | 90° |
| Cell volume | 1553.38 ± 0.1 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 R(I) for significantly intense reflections | 14.3642 |
| Goodness-of-fit parameter for all reflections | 56.8 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54175 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287335 (current) | 2023-11-06 | cif/ Updating files of 7247415 Original log message: Adding full bibliography for 7247415.cif. |
7247415.cif |
| 286437 | 2023-09-21 | cif/ Adding structures of 7247415 via cif-deposit CGI script. |
7247415.cif |
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Users of the data should acknowledge the original authors of the
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