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Information card for entry 2244101
Preview
| Coordinates | 2244101.cif |
|---|---|
| Structure factors | 2244101.hkl |
| Original IUCr paper | HTML |
| Common name | Xanthinium bromide monohydrate |
|---|---|
| Chemical name | 2,6-Dioxo-2,3,6,9-tetrahydro-1<i>H</i>-purin-7-ium bromide monohydrate |
| Formula | C5 H7 Br N4 O3 |
| Calculated formula | C5 H7 Br N4 O3 |
| SMILES | [Br-].O=C1NC(=O)Nc2c1[nH]c[nH+]2.O |
| Title of publication | A study of the crystal structures, supramolecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine |
| Authors of publication | Sathya, Udhayasuriyan; Nirmalram, Jeyaraman Selvaraj; Gomathi, Sundaramoorthy; Dhivya, Durairaj; Jegan Jennifer, Samson; Abdul Razak, Ibrahim |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 4.9225 ± 0.0002 Å |
| b | 22.7572 ± 0.0017 Å |
| c | 7.5601 ± 0.0005 Å |
| α | 90° |
| β | 103.003 ± 0.003° |
| γ | 90° |
| Cell volume | 825.18 ± 0.09 Å3 |
| Cell temperature | 303 ± 2 K |
| Ambient diffraction temperature | 303 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0621 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0687 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275592 (current) | 2022-05-21 | cif/ hkl/ Adding structures of 2244100, 2244101 via cif-deposit CGI script. |
2244101.cif 2244101.hkl |
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Users of the data should acknowledge the original authors of the
structural data.