Crystallography Open Database

Information card for entry 1517287

Preview

Coordinates	1517287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Cl4 S2
Calculated formula	C18 H18 Cl4 S2
SMILES	S(Sc1c(cc(cc1CCl)C)CCl)c1c(cc(cc1CCl)C)CCl
Title of publication	N2O reduction at a dissymmetric {Cu2S}-containing mixed-valent center
Authors of publication	Esmieu, Charlène; Orio, Maylis; Torelli, Stéphane; Le Pape, Laurent; Pécaut, Jacques; Lebrun, Colette; Ménage, Stéphane
Journal of publication	Chem. Sci.
Year of publication	2014
Journal volume	5
Journal issue	12
Pages of publication	4774
a	16.8843 ± 0.0016 Å
b	7.6695 ± 0.0004 Å
c	16.974 ± 0.002 Å
α	90°
β	115.956 ± 0.015°
γ	90°
Cell volume	1976.3 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0591
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517287.cif
129586	2015-01-13	cif/1 Fixing Z values and formulae for several entries	1517287.cif
126326	2014-11-06	cif/ Updating files of 1517286, 1517287, 1517288, 1517289 Original log message: Adding full bibliography for 1517286--1517289.cif.	1517287.cif
121112	2014-08-05	cif/ Adding structures of 1517286, 1517287, 1517288, 1517289 via cif-deposit CGI script.	1517287.cif