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Information card for entry 2019912
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| Coordinates | 2019912.cif |
|---|---|
| Structure factors | 2019912.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-diamino-5-(3,4,5-trimethoxybenzyl) pyrimidine thiobarbiturate |
|---|---|
| Formula | C18 H22 N6 O5 S |
| Calculated formula | C18 H22 N6 O5 S |
| SMILES | S=C1NC([O-])=CC(=O)N1.n1c([nH+]cc(c1N)Cc1cc(OC)c(OC)c(OC)c1)N |
| 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 | 7.8329 ± 0.0001 Å |
| b | 15.2433 ± 0.0002 Å |
| c | 17.7173 ± 0.0002 Å |
| α | 90° |
| β | 101.925 ± 0.001° |
| γ | 90° |
| Cell volume | 2069.78 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.1234 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
2019912.cif 2019912.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. |
2019912.cif 2019912.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. |
2019912.cif 2019912.hkl |
| 134354 | 2015-03-25 | cif/ hkl/ Adding structures of 2019910, 2019911, 2019912 via cif-deposit CGI script. |
2019912.cif 2019912.hkl |
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Users of the data should acknowledge the original authors of the
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