Crystallography Open Database

Information card for entry 7225208

Preview

Coordinates	7225208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 F4 N3 O6 S
Calculated formula	C25 H21 F4 N3 O6 S
SMILES	S(=O)(=O)(CC(O)(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)C#N)c1ccc(F)cc1.NC(=O)c1ccccc1O
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	5.8888 ± 0.0003 Å
b	21.5969 ± 0.0011 Å
c	19.2814 ± 0.001 Å
α	90°
β	97.821 ± 0.002°
γ	90°
Cell volume	2429.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	7225208.cif
182892	2016-05-12	cif/ Adding structures of 7225207, 7225208 via cif-deposit CGI script.	7225208.cif