Crystallography Open Database

Information card for entry 7225207

Preview

Coordinates	7225207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 F4 N3 O5 S
Calculated formula	C25 H21 F4 N3 O5 S
SMILES	S(=O)(=O)(CC(O)(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)C#N)c1ccc(F)cc1.O=C(N)c1ccccc1
Title of publication	Cocrystals of the antiandrogenic drug bicalutamide: screening, crystal structures, formation thermodynamics and lattice energies
Authors of publication	Surov, Artem O.; Solanko, Katarzyna A.; Bond, Andrew D.; Bauer-Brandl, Annette; Perlovich, German L.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	25
Pages of publication	4818
a	5.7985 ± 0.0011 Å
b	11.964 ± 0.003 Å
c	17.496 ± 0.003 Å
α	101.978 ± 0.007°
β	97.828 ± 0.007°
γ	90.114 ± 0.008°
Cell volume	1175.7 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0828
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
185213 (current)	2016-08-07	cif/ Updating files of 7225207, 7225208 Original log message: Adding full bibliography for 7225207--7225208.cif.	7225207.cif
182892	2016-05-12	cif/ Adding structures of 7225207, 7225208 via cif-deposit CGI script.	7225207.cif