Crystallography Open Database

Information card for entry 4131591

Preview

Coordinates	4131591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H28 Cl4 Cu2 N2 O2
Calculated formula	C16 H28 Cl4 Cu2 N2 O2
SMILES	[N]12(O[Cu]31(Cl)[Cl][Cu]1([N]4(C5CCCC4CCC5)O1)(Cl)[Cl]3)C1CCCC2CCC1
Title of publication	Electronic Structural Analysis of Copper(II)-TEMPO/ABNO Complexes Provides Evidence for Copper(I)-Oxoammonium Character.
Authors of publication	Walroth, Richard C.; Miles, Kelsey C.; Lukens, James T.; MacMillan, Samantha N.; Stahl, Shannon S.; Lancaster, Kyle M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	38
Pages of publication	13507 - 13517
a	6.8286 ± 0.0001 Å
b	13.2674 ± 0.0003 Å
c	11.3528 ± 0.0002 Å
α	90°
β	90.371 ± 0.001°
γ	90°
Cell volume	1028.52 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0172
Residual factor for significantly intense reflections	0.0161
Weighted residual factors for significantly intense reflections	0.0465
Weighted residual factors for all reflections included in the refinement	0.047
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
241768 (current)	2019-11-25	cif/ Adding structures of 4131591 via cif-deposit CGI script.	4131591.cif