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Information card for entry 4509163
Preview
| Coordinates | 4509163.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H32 N4 O2 |
|---|---|
| Calculated formula | C26 H32 N4 O2 |
| SMILES | n1c(c(nc(c1C)C)C)C.n1c(c(nc(c1C)C)C)C.Oc1ccc2ccc(O)cc2c1 |
| Title of publication | Synthesis and Structural Characterization of Cocrystals and Pharmaceutical Cocrystals: Mechanochemistry vs Slow Evaporation from Solution |
| Authors of publication | Weyna, David R.; Shattock, Tanise; Vishweshwar, Peddy; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 2 |
| Pages of publication | 1106 |
| a | 15.579 ± 0.003 Å |
| b | 8.5123 ± 0.0019 Å |
| c | 17.781 ± 0.004 Å |
| α | 90° |
| β | 93.686 ± 0.006° |
| γ | 90° |
| Cell volume | 2353.1 ± 0.9 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 | 0.1054 |
| Residual factor for significantly intense reflections | 0.0639 |
| Weighted residual factors for significantly intense reflections | 0.153 |
| Weighted residual factors for all reflections included in the refinement | 0.184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509163.cif |
| 179627 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/91. |
4509163.cif |
| 97149 | 2014-01-29 | cif/ Adding structures of 4509163 via cif-deposit CGI script. |
4509163.cif |
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Users of the data should acknowledge the original authors of the
structural data.