Crystallography Open Database

Information card for entry 4510184

Preview

Coordinates	4510184.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	03157
Formula	C12 H6 Br2 S3
Calculated formula	C12 H6 Br2 S3
SMILES	Brc1sc(cc1)c1sc(cc1)c1sc(Br)cc1
Title of publication	Inter- and Intramolecular Interactions in Some Bromo- and Tricyanovinyl-Substituted Thiophenes and Ethylenedioxythiophenes
Authors of publication	Pham, Phuong-Truc T.; Bader, Mamoun M.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	916
a	7.622 ± 0.002 Å
b	30.003 ± 0.006 Å
c	5.884 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1345.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	27
Hermann-Mauguin space group symbol	P c c 2
Hall space group symbol	P 2 -2c
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
179648 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/01.	4510184.cif
106405	2014-03-15	cif/ Adding structures of 4510184 via cif-deposit CGI script.	4510184.cif