Crystallography Open Database

Information card for entry 4112506

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Structure parameters

Formula	C22 H14 Se2
Calculated formula	C22 H14 Se2
SMILES	[se]1c(cc2c1cc1cc([se]c1c2)c1ccccc1)c1ccccc1
Title of publication	2,6-Diphenylbenzo[1,2-b:4,5-b']dichalcogenophenes: A New Class of High-Performance Semiconductors for Organic Field-Effect Transistors
Authors of publication	Kazuo Takimiya; Yoshihito Kunugi; Yasushi Konda; Naoto Niihara; Tetsuo Otsubo
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	5084 - 5085
a	36.836 ± 0.005 Å
b	7.619 ± 0.001 Å
c	5.886 ± 0.0008 Å
α	90°
β	92.92 ± 0.01°
γ	90°
Cell volume	1649.8 ± 0.4 Å³
Cell temperature	298.2 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 significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.2445
Goodness-of-fit parameter for all reflections included in the refinement	1.178
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4112506.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112506.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112506.cif
64898	2012-08-30	cif/ Adding structures of 4112506 via cif-deposit CGI script.	4112506.cif