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Information card for entry 2241528
Preview
| Coordinates | 2241528.cif |
|---|---|
| Structure factors | 2241528.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-({[(Pyridin-1-ium-2-ylmethyl)carbamoyl]formamido}methyl)pyridin-1-ium bis(3,5-dicarboxybenzoate) |
|---|---|
| Formula | C32 H26 N4 O14 |
| Calculated formula | C32 H26 N4 O14 |
| SMILES | C(=O)(C(=O)NCc1cccc[nH+]1)NCc1cccc[nH+]1.c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)[O-].c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)[O-] |
| Title of publication | 2-({[(Pyridin-1-ium-2-ylmethyl)carbamoyl]formamido}methyl)pyridin-1-ium bis(3,5-dicarboxybenzoate): crystal structure and Hirshfeld surface analysis |
| Authors of publication | Jotani, Mukesh M.; Syed, Sabrina; Halim, Siti Nadiah Abdul; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 241 - 248 |
| a | 5.0436 ± 0.0003 Å |
| b | 18.4232 ± 0.001 Å |
| c | 16.0796 ± 0.0009 Å |
| α | 90° |
| β | 95.878 ± 0.005° |
| γ | 90° |
| Cell volume | 1486.25 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0687 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1204 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241528.cif 2241528.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241528.cif 2241528.hkl |
| 175188 | 2016-01-28 | cif/ hkl/ Adding structures of 2241528 via cif-deposit CGI script. |
2241528.cif 2241528.hkl |
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