Crystallography Open Database

Information card for entry 1504395

Preview

Coordinates	1504395.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	chloroform
Chemical name	trichloromethane
Formula	C H Cl3
Calculated formula	C H Cl3
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	5.8868 ± 0.0016 Å
b	5.8868 ± 0.0016 Å
c	6.6541 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	199.7 ± 0.08 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	0.813
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.	1504395.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504395.cif
42010	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504394, 1504395, 1504396, 1504397 via cif-deposit CGI script.	1504395.cif