Crystallography Open Database

Information card for entry 7232413

Preview

Coordinates	7232413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H8 I2 N2 S6
Calculated formula	C18 H8 I2 N2 S6
Title of publication	Halogen and chalcogen-bonding interactions in sulphur-rich π-electron acceptors
Authors of publication	Le Gal, Yann; Colas, Adrien; Barrière, Frédéric; Dorcet, Vincent; Roisnel, Thierry; Lorcy, Dominique
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	12
Pages of publication	1934
a	12.526 ± 0.0018 Å
b	14.352 ± 0.002 Å
c	14.522 ± 0.002 Å
α	117.141 ± 0.004°
β	95.478 ± 0.005°
γ	100.638 ± 0.005°
Cell volume	2234.6 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1793
Residual factor for significantly intense reflections	0.116
Weighted residual factors for significantly intense reflections	0.3164
Weighted residual factors for all reflections included in the refinement	0.3626
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
223734 (current)	2019-11-07	cif/ Updating files of 7232411, 7232412, 7232413, 7232414 Original log message: Adding full bibliography for 7232411--7232414.cif.	7232413.cif
213734	2019-02-21	cif/ Adding structures of 7232411, 7232412, 7232413, 7232414 via cif-deposit CGI script.	7232413.cif