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Information card for entry 7221912
Preview
| Coordinates | 7221912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Paracetamol pyridine solvate |
|---|---|
| Formula | C21 H23 N3 O4 |
| Calculated formula | C21 H23 N3 O4 |
| SMILES | Oc1ccc(NC(=O)C)cc1.c1(NC(=O)C)ccc(O)cc1.n1ccccc1 |
| Title of publication | Bis(paracetamol) pyridine ‒ a new elusive paracetamol solvate: from modeling the phase diagram to successful single-crystal growth and structure‒property relations |
| Authors of publication | Zakharov, Boris A.; Ogienko, Andrey G.; Yunoshev, Alexander S.; Ancharov, Alexey I.; Boldyreva, Elena V. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 39 |
| Pages of publication | 7543 |
| a | 15.5127 ± 0.0013 Å |
| b | 8.2524 ± 0.0005 Å |
| c | 17.957 ± 0.002 Å |
| α | 90° |
| β | 122.004 ± 0.006° |
| γ | 90° |
| Cell volume | 1949.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0686 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.0951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
7221912.cif |
| 171020 | 2015-12-09 | cif/ Updating files of 7221912, 7221913, 7221914, 7221915, 7221916, 7221917, 7221918, 7221919 Original log message: Adding full bibliography for 7221912--7221919.cif. |
7221912.cif |
| 153749 | 2015-08-28 | cif/ Adding structures of 7221912, 7221913, 7221914, 7221915, 7221916, 7221917, 7221918, 7221919 via cif-deposit CGI script. |
7221912.cif |
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Users of the data should acknowledge the original authors of the
structural data.