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Information card for entry 4508820
Preview
| Coordinates | 4508820.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 Cl N O2 |
|---|---|
| Calculated formula | C21 H20 Cl N O2 |
| SMILES | Clc1ccc(C(=O)[O-])cc1.[NH2+](Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Cation-Induced Supramolecular Isomerism in the Hydrogen-Bonded Network of Secondary Ammonium Monocarboxylate Salts: A New Class of Organo Gelator and Their Structures |
| Authors of publication | Trivedi, Darshak R.; Dastidar, Parthasarathi |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 9 |
| Pages of publication | 2114 |
| a | 11.2663 ± 0.0006 Å |
| b | 8.9435 ± 0.0005 Å |
| c | 18.7571 ± 0.001 Å |
| α | 90° |
| β | 105.926 ± 0.001° |
| γ | 90° |
| Cell volume | 1817.43 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0326 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0841 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508820.cif |
| 179624 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/88. |
4508820.cif |
| 96955 | 2014-01-29 | cif/ Adding structures of 4508820 via cif-deposit CGI script. |
4508820.cif |
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Users of the data should acknowledge the original authors of the
structural data.