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Information card for entry 2231448
Preview
| Coordinates | 2231448.cif |
|---|---|
| Structure factors | 2231448.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Amino-4-methyl-6-oxo-3,6-dihydropyrimidin-1-ium perchlorate– 2-amino-6-methylpyrimidin-4(1<i>H</i>)-one–water (1/1/1) |
|---|---|
| Formula | C10 H17 Cl N6 O7 |
| Calculated formula | C10 H17 Cl N6 O7 |
| Title of publication | 2-Amino-4-methyl-6-oxo-3,6-dihydropyrimidin-1-ium perchlorate–2-amino-6-methylpyrimidin-4(1<i>H</i>)-one–water (1/1/1) |
| Authors of publication | Kaabi, Kamel; El Glaoui, Maher; Ferretti, Valeria; Zeller, Matthias; Ben Nasr, Cherif |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2507 - o2508 |
| a | 10.3669 ± 0.0003 Å |
| b | 10.4342 ± 0.0003 Å |
| c | 15.078 ± 0.0005 Å |
| α | 90° |
| β | 92.751 ± 0.002° |
| γ | 90° |
| Cell volume | 1629.11 ± 0.09 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.109 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1542 |
| Weighted residual factors for all reflections included in the refinement | 0.1839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231448.cif 2231448.hkl |
| 181236 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/14. |
2231448.cif 2231448.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231448.cif 2231448.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231448.cif 2231448.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231448.cif 2231448.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231448.cif 2231448.hkl |
| 27573 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231448 via cif-deposit CGI script. |
2231448.cif |
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Users of the data should acknowledge the original authors of the
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