Crystallography Open Database

Information card for entry 1557445

Preview

Coordinates	1557445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 S2
Calculated formula	C14 H8 S2
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	5.8903 ± 0.0003 Å
b	7.8065 ± 0.0004 Å
c	11.6922 ± 0.0006 Å
α	90.458 ± 0.003°
β	101.223 ± 0.003°
γ	93.037 ± 0.003°
Cell volume	526.52 ± 0.05 Å³
Cell temperature	223 K
Ambient diffraction temperature	223.15 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0856
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1962
Weighted residual factors for all reflections included in the refinement	0.2081
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1557445.cif
248750	2020-03-04	cif/ Adding structures of 1557445, 1557446, 1557447 via cif-deposit CGI script.	1557445.cif