Crystallography Open Database

Information card for entry 1504396

Preview

Coordinates	1504396.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bromoform
Chemical name	tribromomethane
Formula	C H Br3
Calculated formula	C H Br3
SMILES	C(Br)(Br)Br
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	6.3229 ± 0.0015 Å
b	6.3229 ± 0.0015 Å
c	7.285 ± 0.014 Å
α	90°
β	90°
γ	120°
Cell volume	252.2 ± 0.5 Å³
Cell temperature	293 ± 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	0.0611
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	0.907
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.	1504396.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504396.cif
42010	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504394, 1504395, 1504396, 1504397 via cif-deposit CGI script.	1504396.cif