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Information card for entry 2236584
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| Coordinates | 2236584.cif |
|---|---|
| Structure factors | 2236584.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-Carboxypyridinium maleate |
|---|---|
| Formula | C10 H9 N O6 |
| Calculated formula | C10 H9 N O6 |
| SMILES | c1(cccc[nH+]1)C(=O)O.C(=O)(/C=C\C(=O)O)[O-] |
| Title of publication | 2-Carboxypyridinium maleate |
| Authors of publication | Pandi, P.; Peramaiyan, G.; Akilan, R.; Chakkaravarthi, G.; Mohankumar, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3081 |
| a | 14.6498 ± 0.0009 Å |
| b | 10.3976 ± 0.0008 Å |
| c | 6.9067 ± 0.0005 Å |
| α | 90° |
| β | 100.089 ± 0.003° |
| γ | 90° |
| Cell volume | 1035.78 ± 0.13 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0818 |
| Residual factor for significantly intense reflections | 0.071 |
| Weighted residual factors for significantly intense reflections | 0.1922 |
| Weighted residual factors for all reflections included in the refinement | 0.1993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236584.cif 2236584.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236584.cif 2236584.hkl |
| 181287 | 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 2/23/65. |
2236584.cif 2236584.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. |
2236584.cif 2236584.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236584.cif 2236584.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236584.cif 2236584.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236584.cif 2236584.hkl |
| 70164 | 2012-12-21 | cif/ Adding structures of 2236584 via cif-deposit CGI script. |
2236584.cif |
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Users of the data should acknowledge the original authors of the
structural data.