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Information card for entry 2237770
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| Coordinates | 2237770.cif |
|---|---|
| Structure factors | 2237770.hkl |
| Original IUCr paper | HTML |
| Chemical name | Pyrimidine-4-carboxylic acid |
|---|---|
| Formula | C5 H4 N2 O2 |
| Calculated formula | C5 H4 N2 O2 |
| SMILES | OC(=O)c1ccncn1 |
| Title of publication | Pyrimidine-4-carboxylic acid |
| Authors of publication | Kiegiel, Katarzyna; Starosta, Wojciech; Leciejewicz, Janusz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o885 |
| a | 6.008 ± 0.0012 Å |
| b | 6.3519 ± 0.0013 Å |
| c | 7.4834 ± 0.0015 Å |
| α | 90° |
| β | 112.2 ± 0.03° |
| γ | 90° |
| Cell volume | 264.41 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0831 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.1244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/77. |
2237770.cif 2237770.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237770.cif 2237770.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237770.cif 2237770.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237770.cif 2237770.hkl |
| 86434 | 2013-07-11 | cif/ Adding structures of 2237770 via cif-deposit CGI script. |
2237770.cif |
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Users of the data should acknowledge the original authors of the
structural data.