Crystallography Open Database

Information card for entry 4028029

Preview

Coordinates	4028029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H3 Br S3
Calculated formula	C8 H3 Br S3
SMILES	Brc1csc2sc3c(c12)csc3
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	15.957 ± 0.004 Å
b	4.0031 ± 0.001 Å
c	15.819 ± 0.004 Å
α	90°
β	116.708 ± 0.003°
γ	90°
Cell volume	902.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1372
Residual factor for significantly intense reflections	0.0858
Weighted residual factors for significantly intense reflections	0.2057
Weighted residual factors for all reflections included in the refinement	0.2367
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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.	4028029.cif
94080	2014-01-21	cif/ Adding structures of 4028029 via cif-deposit CGI script.	4028029.cif