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Information card for entry 7218363
Preview
| Coordinates | 7218363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H26 F3 N5 O2.5 S |
|---|---|
| Calculated formula | C29 H26 F3 N5 O2.5 S |
| SMILES | C1COCC1.c1(cc(c2ccc(cc2)C)n(n1)c1ccc(S(=O)(=O)N)cc1)C(F)(F)F.c1cc(ccn1)c1ccncc1 |
| 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 | 21.952 ± 0.004 Å |
| b | 9.4776 ± 0.0017 Å |
| c | 27.112 ± 0.004 Å |
| α | 90° |
| β | 92.885 ± 0.012° |
| γ | 90° |
| Cell volume | 5633.6 ± 1.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0996 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.1529 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208944 (current) | 2018-07-10 | Fixing several Z values and formula |
7218363.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. |
7218363.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. |
7218363.cif |
| 124949 | 2014-10-07 | cif/ Adding structures of 7218359, 7218360, 7218361, 7218362, 7218363, 7218364, 7218365, 7218366, 7218367 via cif-deposit CGI script. |
7218363.cif |
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Users of the data should acknowledge the original authors of the
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