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Information card for entry 2240703
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| Coordinates | 2240703.cif |
|---|---|
| Structure factors | 2240703.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-Diamino-6-oxo-3,6-dihydropyrimidin-1-ium <i>p</i>-toluenesulfonate |
|---|---|
| Formula | C11 H14 N4 O4 S |
| Calculated formula | C11 H14 N4 O4 S |
| SMILES | S(=O)(=O)([O-])c1ccc(cc1)C.O=c1[nH]c([nH+]c(c1)N)N |
| Title of publication | Crystal structure of 2,4-diamino-6-oxo-3,6-dihydropyrimidin-1-ium <i>p</i>-toluenesulfonate |
| Authors of publication | Mamallan, Krishnasamy; Tagore, Sadasivam Sharmila; Gomathi, Sundaramoorthy; Sethuraman, Velusamy |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 476 - 478 |
| a | 30.8628 ± 0.0007 Å |
| b | 6.5559 ± 0.0002 Å |
| c | 13.1565 ± 0.0003 Å |
| α | 90° |
| β | 96.428 ± 0.001° |
| γ | 90° |
| Cell volume | 2645.26 ± 0.12 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0449 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240703.cif 2240703.hkl |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
2240703.cif 2240703.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240703.cif 2240703.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2240703.cif 2240703.hkl |
| 136859 | 2015-05-18 | cif/ hkl/ Adding structures of 2240703 via cif-deposit CGI script. |
2240703.cif 2240703.hkl |
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Users of the data should acknowledge the original authors of the
structural data.