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Information card for entry 2238177
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| Coordinates | 2238177.cif |
|---|---|
| Structure factors | 2238177.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Carboxypyridin-1-ium 2,4,5-tricarboxybenzoate monohydrate |
|---|---|
| Formula | C16 H13 N O11 |
| Calculated formula | C16 H13 N O11 |
| SMILES | O=C([O-])c1c(cc(c(c1)C(=O)O)C(=O)O)C(=O)O.O=C(O)c1cc[nH+]cc1.O |
| Title of publication | 4-Carboxypyridin-1-ium 2,4,5-tricarboxybenzoate monohydrate |
| Authors of publication | Arman, Hadi D.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1122 - o1123 |
| a | 9.724 ± 0.002 Å |
| b | 10.007 ± 0.002 Å |
| c | 10.755 ± 0.002 Å |
| α | 99.56 ± 0.01° |
| β | 114.667 ± 0.008° |
| γ | 110.283 ± 0.009° |
| Cell volume | 830.7 ± 0.3 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0608 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1298 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.167 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181303 (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 2/23/81. |
2238177.cif 2238177.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. |
2238177.cif 2238177.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. |
2238177.cif 2238177.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238177.cif 2238177.hkl |
| 87424 | 2013-08-27 | cif/ Adding structures of 2238177 via cif-deposit CGI script. |
2238177.cif |
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Users of the data should acknowledge the original authors of the
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