Crystallography Open Database

Information card for entry 7218365

Preview

Coordinates	7218365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30.5 H27 F3 N5 O2.5 S
Calculated formula	C30.5 H27 F3 N5 O2.5 S
SMILES	CC(=O)C.c1(cc(c2ccc(cc2)C)n(n1)c1ccc(S(=O)(=O)N)cc1)C(F)(F)F.c1cc(ccn1)/C=C/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	21.3705 ± 0.0011 Å
b	10.0269 ± 0.0004 Å
c	27.7028 ± 0.0011 Å
α	90°
β	91.927 ± 0.004°
γ	90°
Cell volume	5932.8 ± 0.5 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	0.0839
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1728
Weighted residual factors for all reflections included in the refinement	0.1899
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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