Crystallography Open Database

Information card for entry 7232411

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Structure parameters

Formula	C9 H6 I N S2
Calculated formula	C9 H6 I N S2
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	8.7777 ± 0.001 Å
b	11.1568 ± 0.0015 Å
c	21.241 ± 0.003 Å
α	90°
β	96.632 ± 0.004°
γ	90°
Cell volume	2066.2 ± 0.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7232411.cif
223734	2019-11-07	cif/ Updating files of 7232411, 7232412, 7232413, 7232414 Original log message: Adding full bibliography for 7232411--7232414.cif.	7232411.cif
213734	2019-02-21	cif/ Adding structures of 7232411, 7232412, 7232413, 7232414 via cif-deposit CGI script.	7232411.cif