Crystallography Open Database

Information card for entry 1575281

Preview

Coordinates	1575281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 O4
Calculated formula	C28 H20 O4
Title of publication	Extension of the π-conjugated core of methylchalcogenolated polycyclic aromatic hydrocarbons: synthesis and characterization of 1,4,7,10-tetrakis(methylthio)- and tetramethoxy-coronene
Authors of publication	Pal, Prasanta; Bulgarevich, Kirill; Hanaki, Ryota; Kawabata, Kohsuke; Takimiya, Kazuo
Journal of publication	Chemical Science
Year of publication	2025
a	10.9191 ± 0.0004 Å
b	13.1598 ± 0.0006 Å
c	13.7566 ± 0.0005 Å
α	90°
β	102.816 ± 0.003°
γ	90°
Cell volume	1927.48 ± 0.13 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.117
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1585
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301430 (current)	2025-08-02	cif/ Adding structures of 1575279, 1575280, 1575281, 1575282, 1575283, 1575284, 1575285, 1575286, 1575287, 1575288, 1575289, 1575290, 1575291, 1575292, 1575293 via cif-deposit CGI script.	1575281.cif