Crystallography Open Database

Information card for entry 7127184

Preview

Coordinates	7127184.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1',1''-({[(Methylsulfanyl)methyl]sulfanyl}methanetriyl)tribenzene
Formula	C21 H20 S2
Calculated formula	C21 H20 S2
SMILES	S(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C
Title of publication	Straightforward chemoselective access to unsymmetrical dithioacetals through a thiosulfonate homologation-nucleophilic substitution sequence.
Authors of publication	Ielo, Laura; Pillari, Veronica; Gajic, Natalie; Holzer, Wolfgang; Pace, Vittorio
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	82
Pages of publication	12395 - 12398
a	16.4219 ± 0.0005 Å
b	7.1899 ± 0.0002 Å
c	16.4782 ± 0.0007 Å
α	90°
β	118.374 ± 0.001°
γ	90°
Cell volume	1711.87 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0335
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0732
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
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
260718 (current)	2021-01-07	cif/ Updating files of 7127182, 7127183, 7127184 Original log message: Adding full bibliography for 7127182--7127184.cif.	7127184.cif
255883	2020-09-04	cif/ Adding structures of 7127182, 7127183, 7127184 via cif-deposit CGI script.	7127184.cif