Crystallography Open Database

Information card for entry 7224153

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Structure parameters

Formula	C5 H13 Cl N6 S2
Calculated formula	C5 H13 Cl N6 S2
SMILES	C(=S)(N)N.C(=S)(N)N.c1[nH]cc[nH+]1.[Cl-]
Title of publication	Switchable dielectric constant in an inclusion compound bis(thiourea) imidazolium chloride
Authors of publication	Liu, Yu-Ling; Wang, Yu-Feng; Zhang, Wen
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	11
Pages of publication	1958
a	14.674 ± 0.009 Å
b	9.779 ± 0.006 Å
c	8.412 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1207.1 ± 1.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224153.cif
181610	2016-04-05	cif/ Updating files of 7224152, 7224153, 7224154 Original log message: Adding full bibliography for 7224152--7224154.cif.	7224153.cif
176235	2016-02-06	cif/ Adding structures of 7224152, 7224153, 7224154 via cif-deposit CGI script.	7224153.cif