Crystallography Open Database

Information card for entry 1512265

Preview

Coordinates	1512265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 N2 O2 S2
Calculated formula	C30 H12 N2 O2 S2
Title of publication	Dithienylbenzodipyrrolidone: New Acceptor for Donor‒Acceptor Low Band Gap Polymers
Authors of publication	Cui, Weibin; Wudl, Fred
Journal of publication	Macromolecules
Year of publication	2013
Journal volume	46
Journal issue	18
Pages of publication	7232
a	5.5147 ± 0.0011 Å
b	9.2059 ± 0.0019 Å
c	14.389 ± 0.003 Å
α	71.786 ± 0.007°
β	84.056 ± 0.007°
γ	73.638 ± 0.007°
Cell volume	665.7 ± 0.2 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	0.0995
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.2015
Weighted residual factors for all reflections included in the refinement	0.209
Goodness-of-fit parameter for all reflections included in the refinement	1.67
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512265.cif
89047	2013-10-09	cif/ Adding structures of 1512265 via cif-deposit CGI script.	1512265.cif