Crystallography Open Database

Information card for entry 4106682

Preview

Coordinates	4106682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 Cu2 N8 O8
Calculated formula	C22 H28 Cu2 N8 O8
SMILES	[Cu]1234([Cu]([O]=C(O2)C)(OC(=[O]1)C)([O]=C(O4)C)(OC(=[O]3)C)[n]1ccccc1CCN=N#N)[n]1ccccc1CCN=N#N
Title of publication	Experimental Investigation on the Mechanism of Chelation-Assisted, Copper(II) Acetate-Accelerated Azide-Alkyne Cycloaddition
Authors of publication	Gui-Chao Kuang; Pampa M. Guha; Wendy S. Brotherton; J. Tyler Simmons; Lisa A. Stankee; Brian T. Nguyen; Ronald J. Clark; Lei Zhu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	13984 - 14001
a	8.0771 ± 0.0011 Å
b	19.731 ± 0.003 Å
c	17.378 ± 0.002 Å
α	90°
β	92.421 ± 0.002°
γ	90°
Cell volume	2767 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.061
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	4106682.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106682.cif
53487	2012-04-20	cif/ Adding structures of 4106682 via cif-deposit CGI script.	4106682.cif