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Information card for entry 1543459
Preview
| Coordinates | 1543459.cif |
|---|---|
| Structure factors | 1543459.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Methylpyridinium 2-carboxybenzoate–benzene-1,2-dicarboxylic acid (2/1) |
|---|---|
| Formula | C18 H16 N O6 |
| Calculated formula | C18 H16 N O6 |
| Title of publication | 2-Methylpyridinium 2-carboxybenzoate–benzene-1,2-dicarboxylic acid (2/1) |
| Authors of publication | Sivakumar, P.; Sudhahar, S.; Gunasekaran, B.; Israel, S.; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160817 |
| a | 13.0967 ± 0.0008 Å |
| b | 8.1049 ± 0.0004 Å |
| c | 30.3013 ± 0.0018 Å |
| α | 90° |
| β | 97.543 ± 0.003° |
| γ | 90° |
| Cell volume | 3188.6 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1097 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections included in the refinement | 0.1389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543459.cif 1543459.hkl |
| 183624 | 2016-06-17 | cif/ hkl/ Adding structures of 1543459 via cif-deposit CGI script. |
1543459.cif 1543459.hkl |
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Users of the data should acknowledge the original authors of the
structural data.