Crystallography Open Database

Information card for entry 7225365

Preview

Coordinates	7225365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 I4.67 S7
Calculated formula	C6.9999 I4.6667 S6.9999
Title of publication	CS⋯I halogen bonding interactions in crystalline iodinated dithiole-2-thiones and thiazole-2-thiones
Authors of publication	Le Gal, Yann; Lorcy, Dominique; Jeannin, Olivier; Barrière, Frédéric; Dorcet, Vincent; Lieffrig, Julien; Fourmigué, Marc
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	29
Pages of publication	5474
a	4.2308 ± 0.0008 Å
b	28.57 ± 0.006 Å
c	15.756 ± 0.003 Å
α	90°
β	95.7 ± 0.03°
γ	90°
Cell volume	1895.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0629
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0687
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation probe	x-ray
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
185263 (current)	2016-08-07	cif/ Updating files of 7225364, 7225365, 7225366, 7225367 Original log message: Adding full bibliography for 7225364--7225367.cif.	7225365.cif
183159	2016-05-31	cif/ Adding structures of 7225364, 7225365, 7225366, 7225367 via cif-deposit CGI script.	7225365.cif