Crystallography Open Database

Information card for entry 7218359

Preview

Coordinates	7218359.cif
Original paper (by DOI)	HTML

Structure parameters

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 F_obs	No

Version history

Revision	Date	Message	Files
180514 (current)	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