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Information card for entry 4509161
Preview
| Coordinates | 4509161.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H14 N2 O2 |
|---|---|
| Calculated formula | C17 H14 N2 O2 |
| SMILES | OC(=O)c1ccccc1.n1ccc(cc1)c1ccncc1 |
| 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 | 7.608 ± 0.002 Å |
| b | 11.454 ± 0.003 Å |
| c | 16.423 ± 0.005 Å |
| α | 100.293 ± 0.005° |
| β | 95.987 ± 0.006° |
| γ | 90.521 ± 0.005° |
| Cell volume | 1399.9 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.078 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1649 |
| Weighted residual factors for all reflections included in the refinement | 0.1795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| 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. |
4509161.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. |
4509161.cif |
| 97146 | 2014-01-29 | cif/ Adding structures of 4509161 via cif-deposit CGI script. |
4509161.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.