Crystallography Open Database

Information card for entry 4002970

Preview

Coordinates	4002970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 S2 Se2
Calculated formula	C12 H10 S2 Se2
SMILES	c1c([Se]C)c2cc3c(cc2s1)c(cs3)[Se]C
Title of publication	Selenium-Substituted β-Methylthiobenzo[1,2-b:4,5-b′]dithiophenes: Synthesis, Packing Structure, and Transport Properties
Authors of publication	Takenaka, Hiroyuki; Ogaki, Takuya; Wang, Chengyuan; Kawabata, Kohsuke; Takimiya, Kazuo
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	17
Pages of publication	6696
a	5.32021 ± 0.0001 Å
b	7.28902 ± 0.00017 Å
c	8.31911 ± 0.00019 Å
α	81.0598 ± 0.0015°
β	80.9249 ± 0.0015°
γ	71.7042 ± 0.0013°
Cell volume	300.53 ± 0.012 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1442
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220394 (current)	2019-10-29	cif/ Adding structures of 4002970 via cif-deposit CGI script.	4002970.cif