Crystallography Open Database

Information card for entry 1557447

Preview

Coordinates	1557447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 S4
Calculated formula	C16 H12 S4
SMILES	c12cc3cc4c(csc4cc3cc2c(cs1)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	7.6311 ± 0.0003 Å
b	17.4783 ± 0.0007 Å
c	5.2771 ± 0.0002 Å
α	90°
β	91.18 ± 0.003°
γ	90°
Cell volume	703.7 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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 significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.2144
Goodness-of-fit parameter for all reflections included in the refinement	1.233
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
257323 (current)	2020-10-06	cif/ Updating files of 1557445, 1557446, 1557447 Original log message: Adding full bibliography for 1557445--1557447.cif.	1557447.cif
248750	2020-03-04	cif/ Adding structures of 1557445, 1557446, 1557447 via cif-deposit CGI script.	1557447.cif