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Information card for entry 7218359
Preview
| Coordinates | 7218359.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H22 F3 N5 O2 S |
|---|---|
| Calculated formula | C27 H22 F3 N5 O2 S |
| SMILES | S(=O)(=O)(c1ccc(n2c(c3ccc(C)cc3)cc(n2)C(F)(F)F)cc1)N.c1cnccc1c1ccncc1 |
| Title of publication | Isostructurality in six celecoxib co-crystals introduced by solvent inclusion |
| Authors of publication | Wang, Xiaojuan; Zhang, Qi; Jiang, Linglei; Xu, Yun; Mei, Xuefeng |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 48 |
| Pages of publication | 10959 |
| a | 10.765 ± 0.002 Å |
| b | 11.596 ± 0.003 Å |
| c | 12.705 ± 0.003 Å |
| α | 77.594 ± 0.011° |
| β | 65.275 ± 0.011° |
| γ | 65.336 ± 0.011° |
| Cell volume | 1307.6 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0855 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.172 |
| Weighted residual factors for all reflections included in the refinement | 0.1915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
7218359.cif |
| 180514 | 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 7/21/83. |
7218359.cif |
| 128355 | 2014-12-06 | cif/ Updating files of 7218359, 7218360, 7218361, 7218362, 7218363, 7218364, 7218365, 7218366, 7218367 Original log message: Adding full bibliography for 7218359--7218367.cif. |
7218359.cif |
| 124949 | 2014-10-07 | cif/ Adding structures of 7218359, 7218360, 7218361, 7218362, 7218363, 7218364, 7218365, 7218366, 7218367 via cif-deposit CGI script. |
7218359.cif |
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Users of the data should acknowledge the original authors of the
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