Crystallography Open Database

Information card for entry 1540423

Preview

Coordinates	1540423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 Br2 N O2 S2 Si
Calculated formula	C22 H25 Br2 N O2 S2 Si
SMILES	Brc1sc(Br)c2[Si](c3sc(/C=C(C#N)/C(=O)OCCCCCCCC)cc3c12)(C)C
Title of publication	Novel dithienosilole-based conjugated copolymers and their application in bulk heterojunction solar cells
Authors of publication	Liu, Lijie; Song, Jinsheng; Lu, Heng; Wang, Hua; Bo, Zhishan
Journal of publication	Polym. Chem.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	319
a	9.117 ± 0.003 Å
b	9.259 ± 0.0018 Å
c	16.283 ± 0.003 Å
α	86.352 ± 0.001°
β	86.17 ± 0.001°
γ	69.853 ± 0.003°
Cell volume	1286.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1540423.cif
176206	2016-02-05	cif/ Updating files of 1540423, 1540424 Original log message: Adding full bibliography for 1540423--1540424.cif.	1540423.cif
169736	2015-10-24	cif/ Adding structures of 1540423, 1540424 via cif-deposit CGI script.	1540423.cif