Crystallography Open Database

Information card for entry 1570245

Preview

Coordinates	1570245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 S4
Calculated formula	C30 H22 S4
Title of publication	Crystal-structure simulation of molecular semiconductors: brickwork-related crystal structures of methylthiolated <i>peri</i>-condensed polycyclic aromatic hydrocarbons.
Authors of publication	Bulgarevich, Kirill; Takimiya, Kazuo
Journal of publication	Materials horizons
Year of publication	2023
Journal volume	10
Journal issue	12
Pages of publication	5492 - 5499
a	5.325 ± 0.0002 Å
b	13.4178 ± 0.0006 Å
c	16.3151 ± 0.0004 Å
α	108.191 ± 0.003°
β	91.312 ± 0.003°
γ	99.886 ± 0.004°
Cell volume	1087.36 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1102
Residual factor for significantly intense reflections	0.0774
Weighted residual factors for significantly intense reflections	0.197
Weighted residual factors for all reflections included in the refinement	0.2216
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
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
288914 (current)	2024-01-06	cif/ Updating files of 1570243, 1570244, 1570245, 1570246 Original log message: Adding full bibliography for 1570243--1570246.cif.	1570245.cif
287277	2023-11-05	cif/ Adding structures of 1570243, 1570244, 1570245, 1570246 via cif-deposit CGI script.	1570245.cif