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Information card for entry 2108387
Preview
| Coordinates | 2108387.cif |
|---|---|
| Structure factors | 2108387.hkl |
| Original paper (by DOI) | HTML |
| Formula | C28 H29 N5 O4 |
|---|---|
| Calculated formula | C28 H29 N5 O4 |
| SMILES | [O-]C(=O)c1cnccc1.[NH3+][C@@H]([C@H]([NH3+])c1ccccc1)c1ccccc1.[O-]C(=O)c1cnccc1.N#CC |
| Title of publication | Acid‒ammonium heterodimer and N~(ammonium)~‒H···N~(pyridine)~ synthon preference in three salts of nicotinic acid with (1<i>R</i>,2<i>R</i>)-1,2-diphenylethylenediamine |
| Authors of publication | Han, Yang; Fu, Qiang; Zhang, Peng; Guan, Hongyu; Guo, Fang |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| a | 11.77 ± 0.008 Å |
| b | 14.079 ± 0.01 Å |
| c | 16.502 ± 0.012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2735 ± 3 Å3 |
| Cell temperature | 273 K |
| Ambient diffraction temperature | 273 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71076 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214247 (current) | 2019-03-21 | cif/ hkl/ Adding structures of 2108385, 2108386, 2108387, 2108388 via cif-deposit CGI script. |
2108387.cif 2108387.hkl |
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Users of the data should acknowledge the original authors of the
structural data.