Crystallography Open Database

Information card for entry 7208074

7208073 << 7208074 >> 7208075

Preview

Coordinates	7208074.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	chloroethane
Chemical name	chloroethane
Formula	C2 H5 Cl
Calculated formula	C2 H5 Cl
SMILES	ClCC
Title of publication	Chemistry of density: extension and structural origin of Carnelley's rule in chloroethanes
Authors of publication	Podsiadło, Marcin; Bujak, Maciej; Katrusiak, Andrzej
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	13
Pages of publication	4496
a	8.8941 ± 0.0013 Å
b	8.8941 ± 0.0013 Å
c	6.3353 ± 0.0013 Å
α	90°
β	90°
γ	120°
Cell volume	434.01 ± 0.13 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Ambient diffracton pressure	2620000 kPa
Number of distinct elements	3
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.0226
Residual factor for significantly intense reflections	0.0215
Weighted residual factors for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.0515
Goodness-of-fit parameter for all reflections included in the refinement	1.182
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
180411 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/80.	7208074.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208074.cif
62786	2012-07-09	cif/ Adding structures of 7208074, 7208075, 7208076, 7208077 via cif-deposit CGI script.	7208074.cif