Crystallography Open Database

Information card for entry 1565123

Preview

Coordinates	1565123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 S2
Calculated formula	C30 H28 S2
SMILES	s1c2cc3ccccc3cc2c2sc3c(cc4c(c3)cc(cc4)C[C@@H](CCCC)CC)c12
Title of publication	Enantiopure 2-(2-ethylhexyl)dinaphtho[2,3-<i>b</i>:2',3'-<i>f</i>]thieno[3,2-<i>b</i>]thiophenes: synthesis, single-crystal structure and a surprising lack of influence of stereoisomerism on thin-film structure and electronic properties.
Authors of publication	Sumitomo, Kenta; Sudo, Yuta; Kanazawa, Kiseki; Kawabata, Kohsuke; Takimiya, Kazuo
Journal of publication	Materials horizons
Year of publication	2022
Journal volume	9
Journal issue	1
Pages of publication	444 - 451
a	6.0173 ± 0.0001 Å
b	8.1041 ± 0.0002 Å
c	24.3262 ± 0.0005 Å
α	98.542 ± 0.002°
β	94.452 ± 0.002°
γ	92.932 ± 0.002°
Cell volume	1167.2 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1662
Weighted residual factors for all reflections included in the refinement	0.1684
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272790 (current)	2022-02-04	cif/ Updating files of 1565122, 1565123 Original log message: Adding full bibliography for 1565122--1565123.cif.	1565123.cif
270299	2021-11-04	cif/ Adding structures of 1565122, 1565123 via cif-deposit CGI script.	1565123.cif