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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 |
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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 |
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