Crystallography Open Database

Information card for entry 1515428

Preview

Coordinates	1515428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H53 F3 Si2
Calculated formula	C45 H53 F3 Si2
SMILES	[Si](C#Cc1c2cc3cc(ccc3cc2c(c2cc3ccccc3cc12)C#C[Si](C(C)C)(C(C)C)C(C)C)C(F)(F)F)(C(C)C)(C(C)C)C(C)C
Title of publication	A survey of electron-deficient pentacenes as acceptors in polymer bulk heterojunction solar cells
Authors of publication	Shu, Ying; Lim, Yee-Fun; Li, Zhong; Purushothaman, Balaji; Hallani, Rawad; Kim, Jo Eun; Parkin, Sean R.; Malliaras, George G.; Anthony, John E.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	2
Pages of publication	363
a	9.0009 ± 0.0002 Å
b	12.9917 ± 0.0003 Å
c	33.9922 ± 0.001 Å
α	90°
β	96.2183 ± 0.0011°
γ	90°
Cell volume	3951.56 ± 0.17 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 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	0.1525
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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.	1515428.cif
111809	2014-04-28	cif/ Adding structures of 1515427, 1515428, 1515429, 1515430, 1515431 via cif-deposit CGI script.	1515428.cif