Crystallography Open Database

Information card for entry 7212026

7212025 << 7212026 >> 7212027

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Structure parameters

Common name	1,1,2,2-tetrachloroethane
Chemical name	1,1,2,2-tetrachloroethane
Formula	C2 H2 Cl4
Calculated formula	C2 H2 Cl4
SMILES	ClC(Cl)(Cl)CCl
Title of publication	Molecular association in low-temperature and high-pressure polymorphs of 1,1,1,2-tetrachloroethane
Authors of publication	Bujak, Maciej; Katrusiak, Andrzej
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	1263
a	5.5937 ± 0.0014 Å
b	11.586 ± 0.006 Å
c	8.336 ± 0.005 Å
α	90°
β	110.6 ± 0.04°
γ	90°
Cell volume	505.7 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Ambient diffracton pressure	2550000 kPa
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0973
Residual factor for significantly intense reflections	0.0901
Weighted residual factors for significantly intense reflections	0.2272
Weighted residual factors for all reflections included in the refinement	0.2365
Goodness-of-fit parameter for all reflections included in the refinement	1.154
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7212026.cif
180451	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/20.	7212026.cif
92559	2014-01-12	cif/ Adding structures of 7212022, 7212023, 7212024, 7212025, 7212026 via cif-deposit CGI script.	7212026.cif