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Information card for entry 2019899
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| Coordinates | 2019899.cif |
|---|---|
| Structure factors | 2019899.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Pyrimidin-2-amine‒glutaric acid (2/1) |
|---|---|
| Formula | C13 H18 N6 O4 |
| Calculated formula | C13 H18 N6 O4 |
| SMILES | OC(=O)CCCC(=O)O.Nc1ncccn1.Nc1ncccn1 |
| Title of publication | Three cocrystals and a cocrystal salt of pyrimidin-2-amine and glutaric acid |
| Authors of publication | Odiase, Isaac; Nicholson, Catherine E.; Ahmad, Ruksanna; Cooper, Jerry; Yufit, Dmitry S.; Cooper, Sharon J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| a | 10.2625 ± 0.0004 Å |
| b | 15.0558 ± 0.0006 Å |
| c | 11.1755 ± 0.0004 Å |
| α | 90° |
| β | 113.032 ± 0.001° |
| γ | 90° |
| Cell volume | 1589.08 ± 0.11 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| 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 | 0.0642 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019899.cif 2019899.hkl |
| 180866 | 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 2/01/98. |
2019899.cif 2019899.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. |
2019899.cif 2019899.hkl |
| 133932 | 2015-03-15 | cif/ hkl/ Adding structures of 2019897, 2019898, 2019899, 2019900 via cif-deposit CGI script. |
2019899.cif 2019899.hkl |
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Users of the data should acknowledge the original authors of the
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