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Information card for entry 7220302
Preview
| Coordinates | 7220302.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3-trimethylammonium-benzoic acid iodide |
|---|---|
| Chemical name | 3-trimethylammonium-benzoic acid iodide |
| Formula | C10 H14 I N O2 |
| Calculated formula | C10 H14 I N O2 |
| SMILES | [I-].OC(=O)c1cc(ccc1)[N+](C)(C)C |
| Title of publication | Rare stoichiometry of carboxyl–carboxylate benzbetaine complexes: in vitro versus in silico |
| Authors of publication | Ostrowska, Kinga; Kowalczyk, Iwona; Kaźmierczak, Michał; Katrusiak, Andrzej; Szafran, Mirosław; Komasa, Anna; Dega-Szafran, Zofia |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 22 |
| Pages of publication | 4143 |
| a | 8.1929 ± 0.0002 Å |
| b | 11.3278 ± 0.0003 Å |
| c | 13.1285 ± 0.0003 Å |
| α | 90° |
| β | 105.735 ± 0.003° |
| γ | 90° |
| Cell volume | 1172.76 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0765 |
| Residual factor for significantly intense reflections | 0.0675 |
| Weighted residual factors for significantly intense reflections | 0.1846 |
| Weighted residual factors for all reflections included in the refinement | 0.1988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220302.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220302.cif |
| 138513 | 2015-06-07 | cif/ Updating files of 7220300, 7220301, 7220302 Original log message: Adding full bibliography for 7220300--7220302.cif. |
7220302.cif |
| 135823 | 2015-05-09 | cif/ Adding structures of 7220300, 7220301, 7220302 via cif-deposit CGI script. |
7220302.cif |
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