Crystallography Open Database

Information card for entry 4131590

Preview

Coordinates	4131590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H28 Br4 Cu2 N2 O2
Calculated formula	C16 H28 Br4 Cu2 N2 O2
SMILES	[Br]1[Cu]2([N]3(C4CCCC3CCC4)O2)([Br][Cu]21([N]1(C3CCCC1CCC3)O2)Br)Br
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	6.81 ± 0.0014 Å
b	13.68 ± 0.003 Å
c	11.66 ± 0.002 Å
α	90°
β	90.35 ± 0.03°
γ	90°
Cell volume	1086.2 ± 0.4 Å³
Cell temperature	100 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	0.0371
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.196
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
241767 (current)	2019-11-25	cif/ Adding structures of 4131590 via cif-deposit CGI script.	4131590.cif