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Information card for entry 7212508
Preview
| Coordinates | 7212508.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | pyridine:methanol 3:1 cocrystal |
|---|---|
| Chemical name | pyridine:methanol 3:1 cocrystal |
| Formula | C16 H19 N3 O |
| Calculated formula | C16 H19 N3 O |
| SMILES | n1ccccc1.n1ccccc1.n1ccccc1.OC |
| Title of publication | Density, freezing and molecular aggregation in pyridazine, pyridine and benzene |
| Authors of publication | Podsiadło, Marcin; Jakóbek, Katarzyna; Katrusiak, Andrzej |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 2561 |
| a | 6.771 ± 0.0014 Å |
| b | 5.591 ± 0.0011 Å |
| c | 18.1 ± 0.004 Å |
| α | 90° |
| β | 90.4 ± 0.03° |
| γ | 90° |
| Cell volume | 685.2 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 1800000 kPa |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.3587 |
| Residual factor for significantly intense reflections | 0.3001 |
| Weighted residual factors for significantly intense reflections | 0.285 |
| Weighted residual factors for all reflections included in the refinement | 0.307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.301 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212508.cif |
| 180456 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/25. |
7212508.cif |
| 93072 | 2014-01-12 | cif/ Adding structures of 7212505, 7212506, 7212507, 7212508 via cif-deposit CGI script. |
7212508.cif |
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Users of the data should acknowledge the original authors of the
structural data.