Crystallography Open Database

Information card for entry 1504394

Preview

Coordinates	1504394.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	chloroform
Chemical name	trichloromethane
Formula	C H Cl3
Calculated formula	C H Cl3
SMILES	C(Cl)(Cl)Cl
Title of publication	Polar symmetry in new high-pressure phases of chloroform and bromoform.
Authors of publication	Dziubek, Kamil F.; Katrusiak, Andrzej
Journal of publication	The journal of physical chemistry. B
Year of publication	2008
Journal volume	112
Journal issue	38
Pages of publication	12001 - 12009
a	7.4081 ± 0.001 Å
b	9.4034 ± 0.0014 Å
c	5.754 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	400.8 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	293 ± 2 K
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	0.0467
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	0.917
Diffraction radiation probe	x-ray
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.	1504394.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504394.cif
42010	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504394, 1504395, 1504396, 1504397 via cif-deposit CGI script.	1504394.cif