Crystallography Open Database

Information card for entry 4330117

Preview

Coordinates	4330117.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Me2NN]CuSCPh3
Formula	C40 H40 Cu N2 S
Calculated formula	C40 H40 Cu N2 S
SMILES	[Cu]1(N(C(=CC(=[N]1c1c(cccc1C)C)C)C)c1c(C)cccc1C)SC(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	A Copper(II) Thiolate from Reductive Cleavage of an S-Nitrosothiol
Authors of publication	Marie M. Melzer; Susanne Mossin; Allan Jay P. Cardenas; Kamille D. Williams; Shiyu Zhang; Karsten Meyer; Timothy H. Warren
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	8658 - 8660
a	8.4626 ± 0.001 Å
b	19.083 ± 0.002 Å
c	10.7638 ± 0.0013 Å
α	90°
β	107.14 ± 0.001°
γ	90°
Cell volume	1661.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4330117.cif
79365	2013-04-04	cif/ Adding structures of 4330117 via cif-deposit CGI script.	4330117.cif