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Information card for entry 2240836
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| Coordinates | 2240836.cif |
|---|---|
| Structure factors | 2240836.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-4,6-dimethoxypyrimidinium thiophene-2-carboxylate |
|---|---|
| Formula | C11 H13 N3 O4 S |
| Calculated formula | C11 H13 N3 O4 S |
| SMILES | O(c1[nH+]c(nc(OC)c1)N)C.s1cccc1C(=O)[O-] |
| Title of publication | Crystal structure of 2-amino-4,6-dimethoxypyrimidinium thiophene-2-carboxylate |
| Authors of publication | Rajam, Ammaiyappan; Muthiah, P.T.; Butcher, Ray J.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o479 - o480 |
| a | 6.7335 ± 0.0003 Å |
| b | 7.6307 ± 0.0004 Å |
| c | 25.0638 ± 0.001 Å |
| α | 90° |
| β | 93.928 ± 0.004° |
| γ | 90° |
| Cell volume | 1284.79 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0857 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1676 |
| Weighted residual factors for all reflections included in the refinement | 0.186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240836.cif 2240836.hkl |
| 139204 | 2015-06-14 | cif/ hkl/ Adding structures of 2240836 via cif-deposit CGI script. |
2240836.cif 2240836.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.