Crystallography Open Database

Information card for entry 4507153

Preview

Coordinates	4507153.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	9.453 ± 0.003 Å
b	23.472 ± 0.008 Å
c	10.814 ± 0.004 Å
α	90°
β	115.077 ± 0.006°
γ	90°
Cell volume	2173.2 ± 1.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.1493
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.2171
Weighted residual factors for all reflections included in the refinement	0.2539
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	4507153.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507153.cif
73826	2013-02-21	cif/ Adding structures of 4507153 via cif-deposit CGI script.	4507153.cif