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Information card for entry 2108386
Preview
| Coordinates | 2108386.cif |
|---|---|
| Structure factors | 2108386.hkl |
| Original paper (by DOI) | HTML |
| Formula | C30 H34 N4 O6 |
|---|---|
| Calculated formula | C30 H34 N4 O6 |
| SMILES | c1c(cccc1)[C@@H]([NH3+])[C@@H](c1ccccc1)[NH3+].n1cccc(c1)C(=O)[O-].n1cccc(c1)C(=O)[O-].O(CC)C(=O)C |
| 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 | 22.9673 ± 0.0011 Å |
| b | 8.8676 ± 0.0004 Å |
| c | 16.7749 ± 0.0008 Å |
| α | 90° |
| β | 118.613 ± 0.002° |
| γ | 90° |
| Cell volume | 2999.2 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0602 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1426 |
| Weighted residual factors for all reflections included in the refinement | 0.1518 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
2108386.cif 2108386.hkl |
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Users of the data should acknowledge the original authors of the
structural data.