Crystallography Open Database

Information card for entry 4106683

Preview

Coordinates	4106683.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H8 Cu N6 O4
Calculated formula	C6 H8 Cu N6 O4
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	8.6638 ± 0.0004 Å
b	12.9337 ± 0.0007 Å
c	18.688 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2094.08 ± 0.19 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0219
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0541
Weighted residual factors for all reflections included in the refinement	0.0552
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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.	4106683.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106683.cif
53488	2012-04-20	cif/ Adding structures of 4106683 via cif-deposit CGI script.	4106683.cif