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Information card for entry 2244089
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| Coordinates | 2244089.cif |
|---|---|
| Structure factors | 2244089.hkl |
| Original IUCr paper | HTML |
| Common name | Hypoxanthinium perchlorate monohydrate |
|---|---|
| Chemical name | 6-Oxo-1,9-dihydropurin-7-ium perchlorate monohydrate |
| Formula | C5 H7 Cl N4 O6 |
| Calculated formula | C5 H7 Cl N4 O6 |
| SMILES | Cl(=O)(=O)(=O)[O-].O=c1[nH]cnc2[nH+]c[nH]c12.O |
| Title of publication | Crystal structures and Hirshfeld surface analyses of hypoxanthine salts involving 5-sulfosalicylate and perchlorate anions |
| Authors of publication | Sathya, Udhayasuriyan; Nirmalram, Jeyaraman Selvaraj; Gomathi, Sundaramoorthy; Perdih, Franc; Jegan Jennifer, Samson; Abdul Razak, Ibrahim |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 5.0307 ± 0.0006 Å |
| b | 20.386 ± 0.002 Å |
| c | 9.0181 ± 0.001 Å |
| α | 90° |
| β | 94.233 ± 0.002° |
| γ | 90° |
| Cell volume | 922.34 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275426 (current) | 2022-05-14 | cif/ hkl/ Adding structures of 2244088, 2244089 via cif-deposit CGI script. |
2244089.cif 2244089.hkl |
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Users of the data should acknowledge the original authors of the
structural data.