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Information card for entry 2239630
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| Coordinates | 2239630.cif |
|---|---|
| Structure factors | 2239630.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(2-amino-4-methyl-6-oxo-3,6-dihydropyrimidin-1-ium) sulfate monohydrate |
|---|---|
| Formula | C10 H18 N6 O7 S |
| Calculated formula | C10 H18 N6 O7 S |
| SMILES | S(=O)(=O)([O-])[O-].c1(N)[nH]c(=O)cc(C)[nH+]1.c1(N)[nH]c(=O)cc(C)[nH+]1.O |
| Title of publication | Bis(2-amino-4-methyl-6-oxo-3,6-dihydropyrimidin-1-ium) sulfate monohydrate |
| Authors of publication | Soudani, Sarra; Wenger, Emmanuel; Jelsch, Christian; Ben Nasr, Cherif |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o747 - o748 |
| a | 6.797 ± 0.005 Å |
| b | 10.339 ± 0.006 Å |
| c | 12.11 ± 0.007 Å |
| α | 113.48 ± 0.005° |
| β | 91.009 ± 0.007° |
| γ | 98.906 ± 0.005° |
| Cell volume | 768.2 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.092 |
| Residual factor for significantly intense reflections | 0.0806 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.354 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239630.cif 2239630.hkl |
| 181315 | 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 2/23/96. |
2239630.cif 2239630.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. |
2239630.cif 2239630.hkl |
| 115552 | 2014-06-04 | cif/ hkl/ Adding structures of 2239630 via cif-deposit CGI script. |
2239630.cif 2239630.hkl |
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