Crystallography Open Database

Information card for entry 7129608

Preview

Coordinates	7129608.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TN-Ant
Formula	C24 H22 S2
Calculated formula	C24 H22 S2
SMILES	s1c(c2cc3c(cc4c(c3)cccc4)cc2)cc2c1SCCCCCC2
Title of publication	Late-Stage Modification of π-Electron Systems Based on Asymmetric Oxidation of a Medium-Sized Sulfur-Containing Ring
Authors of publication	Hayakawa, Masahiro; Horike, Satoshi; Hijikata, Yuh; Yasui, Kosuke; Yamaguchi, Shigehiro; Fukazawa, Aiko
Journal of publication	Chemical Communications
Year of publication	2022
a	17.5384 ± 0.0003 Å
b	11.5092 ± 0.0002 Å
c	9.5134 ± 0.0002 Å
α	90°
β	102.451 ± 0.002°
γ	90°
Cell volume	1875.14 ± 0.06 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 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	0.0344
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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
272225 (current)	2022-01-26	cif/ Adding structures of 7129608, 7129609, 7129610, 7129611, 7129612, 7129613, 7129614, 7129615, 7129616, 7129617, 7129618 via cif-deposit CGI script.	7129608.cif