Crystallography Open Database

Information card for entry 4000716

Preview

Coordinates	4000716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H2 Br2 S Se
Calculated formula	C6 H2 Br2 S Se
SMILES	Brc1sc(c2c1[se]cc2)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	3.9748 ± 0.0008 Å
b	14.965 ± 0.003 Å
c	15.68 ± 0.003 Å
α	117.59 ± 0.03°
β	90.78 ± 0.03°
γ	93.57 ± 0.03°
Cell volume	824.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0416
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4000716.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000716.cif
34913	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4000716 via cif-deposit CGI script.	4000716.cif