Crystallography Open Database

Information card for entry 4000715

Preview

Coordinates	4000715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H2 Br2 S2
Calculated formula	C6 H2 Br2 S2
SMILES	Brc1sc(c2c1scc2)Br
Title of publication	Tuning the Band Gap of Low-Band-Gap Polyselenophenes and Polythiophenes: The Effect of the Heteroatom†
Authors of publication	Patra, Asit; Wijsboom, Yair H.; Leitus, Gregory; Bendikov, Michael
Journal of publication	Chemistry of Materials
Year of publication	2011
Journal volume	23
Journal issue	3
Pages of publication	896
a	15.915 ± 0.003 Å
b	3.923 ± 0.0008 Å
c	25.855 ± 0.005 Å
α	90°
β	94.5 ± 0.03°
γ	90°
Cell volume	1609.3 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0431
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4000715.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4000715.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000715.cif
34912	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4000715 via cif-deposit CGI script.	4000715.cif