Crystallography Open Database

Information card for entry 4109126

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Structure parameters

Formula	C22 H12 S2
Calculated formula	C22 H12 S2
SMILES	s1c2c(c3sc4c(cc5c(cccc5)c4)c13)cc1ccccc1c2
Title of publication	Facile Synthesis of Highly π-Extended Heteroarenes, Dinaphtho[2,3-b:2',3'-f]chalcogenopheno[3,2-b]chalcogenophenes, and Their Application to Field-Effect Transistors
Authors of publication	Tatsuya Yamamoto; Kazuo Takimiya
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	2224 - 2225
a	6.187 ± 0.004 Å
b	7.662 ± 0.006 Å
c	16.21 ± 0.01 Å
α	90°
β	92.49 ± 0.02°
γ	90°
Cell volume	767.7 ± 0.9 Å³
Cell temperature	293.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4109126.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.	4109126.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109126.cif
57880	2012-05-23	cif/ Adding structures of 4109126 via cif-deposit CGI script.	4109126.cif