Crystallography Open Database

Information card for entry 7200861

7200860 << 7200861 >> 7200862

Preview

Coordinates	7200861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 Br2 O2 S2
Calculated formula	C8 H6 Br2 O2 S2
SMILES	Brc1sc(Br)c2O[C@H]3[C@@H](Oc12)CSC3
Title of publication	Towards crystal engineering of solid-state polymerization in dibromothiophenes
Authors of publication	Lepeltier, Marc; Hiltz, Jonathan; Lockwood, Tobias; Bélanger-Gariépy, Francine; Perepichka, Dmitrii F.
Journal of publication	Journal of Materials Chemistry
Year of publication	2009
Journal volume	19
Journal issue	29
Pages of publication	5167
a	9.3142 ± 0.0003 Å
b	11.3466 ± 0.0004 Å
c	19.4858 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2059.35 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.229
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7200861.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200861.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200861.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.	7200861.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200861.cif