Crystallography Open Database

Information card for entry 4028030

Preview

Coordinates	4028030.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H3 Br O S2
Calculated formula	C9 H3 Br O S2
SMILES	Brc1csc2c1c1c(C2=O)csc1
Title of publication	Selectivity of Br/Li Exchange and Deprotonation of 4,4'-Dibromo-3,3'-bithiophene for Synthesis of Symmetrical and Unsymmetrical Dithienoheteroaromatic Rings
Authors of publication	Hui Han; Wenling Zhao; Jinsheng Song; Chunli Li; Hua Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2726 - 2730
a	7.802 ± 0.01 Å
b	7.872 ± 0.011 Å
c	15.48 ± 0.02 Å
α	84.27 ± 0.02°
β	84.91 ± 0.02°
γ	82.84 ± 0.02°
Cell volume	936 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1331
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.1632
Weighted residual factors for all reflections included in the refinement	0.1802
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
178459 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028030.cif
94081	2014-01-21	cif/ Adding structures of 4028030 via cif-deposit CGI script.	4028030.cif