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Information card for entry 7220300
Preview
| Coordinates | 7220300.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [di-(3-trimethylammonium-benzoic acid)-(3-trimethylammonium-benzoate)]diiodide |
|---|---|
| Formula | C30 H41 I2 N3 O6 |
| Calculated formula | C30 H41 I2 N3 O6 |
| SMILES | [I-].[I-].c1(cc(ccc1)[N+](C)(C)C)C(=O)O.c1(cc(ccc1)[N+](C)(C)C)C(=O)[O-].c1(cc(ccc1)[N+](C)(C)C)C(=O)O |
| 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 | 18.7965 ± 0.001 Å |
| b | 13.9047 ± 0.0008 Å |
| c | 12.8843 ± 0.0006 Å |
| α | 90° |
| β | 96.01 ± 0.004° |
| γ | 90° |
| Cell volume | 3348.9 ± 0.3 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1164 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.0715 |
| Weighted residual factors for all reflections included in the refinement | 0.1651 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
7220300.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. |
7220300.cif |
| 138513 | 2015-06-07 | cif/ Updating files of 7220300, 7220301, 7220302 Original log message: Adding full bibliography for 7220300--7220302.cif. |
7220300.cif |
| 135823 | 2015-05-09 | cif/ Adding structures of 7220300, 7220301, 7220302 via cif-deposit CGI script. |
7220300.cif |
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Users of the data should acknowledge the original authors of the
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