Crystallography Open Database

Information card for entry 4507154

Preview

Coordinates	4507154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H46 S2
Calculated formula	C54 H46 S2
Title of publication	Benzo[1,2-b:4,5-b′]dithiophene-Based Cruciforms: Syntheses, Crystal Structures, and Charge Transport Properties
Authors of publication	Wang, Shitao; Ren, Shendong; Xiong, Yu; Wang, Mao; Gao, Xike; Li, Hongxiang
Journal of publication	ACS Applied Materials & Interfaces
Year of publication	2013
Journal volume	5
Journal issue	3
Pages of publication	663
a	19.4 ± 0.002 Å
b	5.059 ± 0.0006 Å
c	22.602 ± 0.003 Å
α	90°
β	102.273 ± 0.003°
γ	90°
Cell volume	2167.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.1272
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1535
Weighted residual factors for all reflections included in the refinement	0.1828
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
179607 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71.	4507154.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507154.cif
73827	2013-02-21	cif/ Adding structures of 4507154 via cif-deposit CGI script.	4507154.cif