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Information card for entry 1544288
Preview
| Coordinates | 1544288.cif |
|---|---|
| Structure factors | 1544288.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,5-Dimethylanilinium 4-hydroxybenzoate–2,5-dimethylaniline–4-hydroxybenzoic acid (1/1/1) |
|---|---|
| Formula | C30 H34 N2 O6 |
| Calculated formula | C30 H34 N2 O6 |
| SMILES | c1(c(cc(cc1)C)[NH3+])C.c1(ccc(cc1N)C)C.c1(ccc(cc1)O)C(=O)[O-].c1(ccc(cc1)O)C(=O)O |
| Title of publication | 2,5-Dimethylanilinium 4-hydroxybenzoate–2,5-dimethylaniline–4-hydroxybenzoic acid (1/1/1) |
| Authors of publication | Mani, A.; Rajesh, K.; Kumar, P. Praveen; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 10 |
| Pages of publication | x161607 |
| a | 9.6854 ± 0.0005 Å |
| b | 10.9169 ± 0.0006 Å |
| c | 13.145 ± 0.0007 Å |
| α | 79.029 ± 0.004° |
| β | 75.615 ± 0.003° |
| γ | 85.345 ± 0.004° |
| Cell volume | 1320.86 ± 0.12 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1229 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1446 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
1544288.cif 1544288.hkl |
| 187344 | 2016-10-15 | cif/ hkl/ Adding structures of 1544288 via cif-deposit CGI script. |
1544288.cif 1544288.hkl |
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Users of the data should acknowledge the original authors of the
structural data.