Crystallography Open Database

Information card for entry 7200674

7200673 << 7200674 >> 7200675

Preview

Coordinates	7200674.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-bromo-2-iodo-1,1,2,2-tetrafluoroethane
Chemical name	1-bromo-2-iodo-1,1,2,2-tetrafluoroethane
Formula	C2 Br F4 I
Calculated formula	C2 Br F4 I
Title of publication	Weak intermolecular interactions and molecular aggregation in isostructural dihaloperfluoroethanes,
Authors of publication	Olejniczak, Anna; Katrusiak, Andrzej; Vij, Ashwani
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	6
Pages of publication	1073
a	5.9698 ± 0.0012 Å
b	6.1503 ± 0.0012 Å
c	8.236 ± 0.0016 Å
α	90°
β	108.58 ± 0.03°
γ	90°
Cell volume	286.63 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	1100000 ± 50000 kPa
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.192
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
180337 (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 7/20/06.	7200674.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200674.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200674.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7200674.cif
1169	2010-05-14	cif/7/ Fixing pressure and temperature values in 6 recently deposited CIFs.	7200674.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200674.cif