Crystallography Open Database

Information card for entry 7229662

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Structure parameters

Chemical name	Hexachloroethane
Formula	C2 Cl6
Calculated formula	C2 Cl6
SMILES	C(Cl)(Cl)(C(Cl)(Cl)Cl)Cl
Title of publication	Loose crystals engineered by mismatched halogen bonds in hexachloroethane
Authors of publication	Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	3
Pages of publication	328
a	11.5785 ± 0.0004 Å
b	10.1983 ± 0.0004 Å
c	6.3875 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	754.24 ± 0.05 Å³
Cell temperature	305 ± 0.1 K
Ambient diffraction temperature	305 ± 0.1 K
Number of distinct elements	2
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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.	7229662.cif
229164	2019-11-17	cif/ Updating files of 7229662, 7229663, 7229664, 7229665, 7229666, 7229667, 7229668 Original log message: Adding full bibliography for 7229662--7229668.cif.	7229662.cif
204058	2017-12-08	cif/ Adding structures of 7229662, 7229663, 7229664, 7229665, 7229666, 7229667, 7229668 via cif-deposit CGI script.	7229662.cif