Crystallography Open Database

Information card for entry 7225383

Preview

Coordinates	7225383.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	9.4194 ± 0.0009 Å
b	11.22 ± 0.0003 Å
c	6.379 ± 0.004 Å
α	90°
β	111.75 ± 0.03°
γ	90°
Cell volume	626.2 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Cell measurement pressure	1000000 kPa
Ambient diffracton pressure	1000000 kPa
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	0.0305
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	7225383.cif
183163	2016-05-31	cif/ Adding structures of 7225378, 7225379, 7225380, 7225381, 7225382, 7225383 via cif-deposit CGI script.	7225383.cif