Crystallography Open Database

Information card for entry 4112279

Preview

Coordinates	4112279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52 Cu2 N2 S4
Calculated formula	C40 H52 Cu2 N2 S4
SMILES	[Cu]1234[Cu]56([N]1(c1c([S]5C(C)(C)C)cccc1)c1c([S]3C(C)(C)C)cccc1)[N]2(c1c([S]4C(C)(C)C)cccc1)c1c([S]6C(C)(C)C)cccc1
Title of publication	Amido-Bridged Cu2N2 Diamond Cores that Minimize Structural Reorganization and Facilitate Reversible Redox Behavior between a Cu1Cu1 and a Class III Delocalized Cu1.5Cu1.5 Species
Authors of publication	Seth B. Harkins; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	2885 - 2893
a	10.2263 ± 0.0009 Å
b	10.6226 ± 0.0009 Å
c	19.4884 ± 0.0017 Å
α	94.017 ± 0.002°
β	90.634 ± 0.002°
γ	107.305 ± 0.001°
Cell volume	2015.1 ± 0.3 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0685
Goodness-of-fit parameter for all reflections included in the refinement	1.464
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
178893 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/22.	4112279.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112279.cif
64650	2012-08-22	cif/ Adding structures of 4112279 via cif-deposit CGI script.	4112279.cif