Crystallography Open Database

Information card for entry 7225381

Preview

Coordinates	7225381.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	pentachloroethane
Formula	C2 H Cl5
Calculated formula	C2 H Cl5
SMILES	C(Cl)(Cl)(Cl)C(Cl)Cl
Title of publication	Halogen and hydrogen bonds in compressed pentachloroethane
Authors of publication	Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	28
Pages of publication	5393
a	9.742 ± 0.0009 Å
b	11.5821 ± 0.0008 Å
c	6.5192 ± 0.0006 Å
α	90°
β	111.347 ± 0.01°
γ	90°
Cell volume	685.11 ± 0.11 Å³
Cell temperature	230 ± 0.1 K
Ambient diffraction temperature	230 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0393
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	1.076
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
185274 (current)	2016-08-07	cif/ Updating files of 7225378, 7225379, 7225380, 7225381, 7225382, 7225383 Original log message: Adding full bibliography for 7225378--7225383.cif.	7225381.cif
183163	2016-05-31	cif/ Adding structures of 7225378, 7225379, 7225380, 7225381, 7225382, 7225383 via cif-deposit CGI script.	7225381.cif