Crystallography Open Database

Information card for entry 7200841

7200840 << 7200841 >> 7200842

Preview

Coordinates	7200841.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-bromo-2-iodo-1,1,2,2-tetrafluoroethane:1,4-dioxane
Chemical name	1-bromo-2-iodo-1,1,2,2-tetrafluoroethane:1,4-dioxane
Formula	C6 H8 Br F4 I O2
Calculated formula	C6 H8 Br F4 I O2
Title of publication	Halogen⋯oxygen aggregation and disorder modes in pressure frozen XCF2CF2X : 1,4-dioxane (X = Br,I) complexes
Authors of publication	Olejniczak, Anna; Katrusiak, Andrzej; Vij, Ashwani
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	7
Pages of publication	1240
a	9.5983 ± 0.0019 Å
b	5.9716 ± 0.0012 Å
c	9.784 ± 0.002 Å
α	90°
β	107.41 ± 0.03°
γ	90°
Cell volume	535.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	620000 kPa
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0814
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1584
Weighted residual factors for all reflections included in the refinement	0.1651
Goodness-of-fit parameter for all reflections included in the refinement	1.196
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
180339 (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 7/20/08.	7200841.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200841.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200841.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.	7200841.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200841.cif