Crystallography Open Database

Information card for entry 1540520

Preview

Coordinates	1540520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 S2
Calculated formula	C28 H36 S2
SMILES	s1c2c3ccc4c(sc(c4)CCCCCCC)c3ccc2cc1CCCCCCC
Title of publication	Sulfoxide-directed metal-free cross-couplings in the expedient synthesis of benzothiophene-based components of materials
Authors of publication	Eberhart, Andrew J.; Shrives, Harry; Zhang, Yuntong; Carrër, Amandine; Parry, Adam V. S.; Tate, Daniel J.; Turner, Michael L.; Procter, David J.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	1281
a	6.1837 ± 0.0006 Å
b	9.106 ± 0.0005 Å
c	11.6714 ± 0.0006 Å
α	67.24 ± 0.005°
β	76.721 ± 0.006°
γ	79.135 ± 0.006°
Cell volume	586.18 ± 0.08 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	0.0631
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.1693
Goodness-of-fit parameter for all reflections included in the refinement	0.928
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175911 (current)	2016-02-04	cif/ Updating files of 1540519, 1540520, 1540521, 1540522, 1540523 Original log message: Adding full bibliography for 1540519--1540523.cif.	1540520.cif
170225	2015-11-12	cif/ Adding structures of 1540519, 1540520, 1540521, 1540522, 1540523 via cif-deposit CGI script.	1540520.cif