Crystallography Open Database

Information card for entry 1557446

Preview

Coordinates	1557446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 S4
Calculated formula	C20 H14 S4
SMILES	c1(csc2c1cc1cc3c(cc1c2)cc1c(csc1c3)SC)SC
Title of publication	“Disrupt and induce” intermolecular interactions to rationally design organic semiconductor crystals: from herringbone to rubrene-like pitched π-stacking
Authors of publication	Wang, Chengyuan; Hashizume, Daisuke; Nakano, Masahiro; Ogaki, Takuya; Takenaka, Hiroyuki; Kawabata, Kohsuke; Takimiya, Kazuo
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	6
Pages of publication	1573 - 1580
a	7.45474 ± 0.00015 Å
b	16.2651 ± 0.0003 Å
c	6.76866 ± 0.00016 Å
α	90°
β	90.98 ± 0.002°
γ	90°
Cell volume	820.59 ± 0.03 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
257323 (current)	2020-10-06	cif/ Updating files of 1557445, 1557446, 1557447 Original log message: Adding full bibliography for 1557445--1557447.cif.	1557446.cif
248750	2020-03-04	cif/ Adding structures of 1557445, 1557446, 1557447 via cif-deposit CGI script.	1557446.cif