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Information card for entry 2019910
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| Coordinates | 2019910.cif |
|---|---|
| Structure factors | 2019910.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-amino-4,6-dimethyl pyrimidin-1-ium thiobarbiturate trihydrate |
|---|---|
| Formula | C10 H19 N5 O5 S |
| Calculated formula | C10 H19 N5 O5 S |
| SMILES | S=C1NC(=O)C=C([O-])N1.[nH+]1c(nc(cc1C)C)N.O.O.O |
| Title of publication | Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid |
| Authors of publication | Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas |
| Journal of publication | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| a | 12.0229 ± 0.0002 Å |
| b | 12.1092 ± 0.0003 Å |
| c | 13.2095 ± 0.0002 Å |
| α | 98.921 ± 0.001° |
| β | 115.403 ± 0.001° |
| γ | 108.241 ± 0.001° |
| Cell volume | 1553.23 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0755 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1308 |
| Weighted residual factors for all reflections included in the refinement | 0.1476 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019910.cif 2019910.hkl |
| 180867 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/99. |
2019910.cif 2019910.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019910.cif 2019910.hkl |
| 134354 | 2015-03-25 | cif/ hkl/ Adding structures of 2019910, 2019911, 2019912 via cif-deposit CGI script. |
2019910.cif 2019910.hkl |
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Users of the data should acknowledge the original authors of the
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