Crystallography Open Database

Information card for entry 1504348

Preview

Coordinates	1504348.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,1-dichloroethane
Chemical name	1,1-dichloroethane
Formula	C2 H4 Cl2
Calculated formula	C2 H4 Cl2
SMILES	C(C)(Cl)Cl
Title of publication	1,1-Dichloroethane: a molecular crystal structure without van der Waals contacts?
Authors of publication	Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej
Journal of publication	The journal of physical chemistry. B
Year of publication	2008
Journal volume	112
Journal issue	4
Pages of publication	1184 - 1188
a	7.7446 ± 0.0009 Å
b	9.3368 ± 0.001 Å
c	5.8584 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	423.62 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	295 ± 2 K
Ambient diffracton pressure	100 kPa
Number of distinct elements	3
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	0.0261
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0552
Goodness-of-fit parameter for all reflections included in the refinement	1.238
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504348.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504348.cif
41976	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504348, 1504349, 1504350, 1504351 via cif-deposit CGI script.	1504348.cif