Crystallography Open Database

Information card for entry 4507152

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Structure parameters

Formula	C42 H22 S2
Calculated formula	C42 H22 S2
SMILES	s1c2c(cc1C#Cc1ccccc1)c(c1sc(C#Cc3ccccc3)cc1c2C#Cc1ccccc1)C#Cc1ccccc1
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	3.926 ± 0.002 Å
b	29.897 ± 0.015 Å
c	12.602 ± 0.007 Å
α	90°
β	96.092 ± 0.009°
γ	90°
Cell volume	1470.8 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1002
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.195
Weighted residual factors for all reflections included in the refinement	0.2145
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507152.cif
179607	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.	4507152.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507152.cif
73825	2013-02-21	cif/ Adding structures of 4507152 via cif-deposit CGI script.	4507152.cif