Crystallography Open Database

Information card for entry 4106684

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Structure parameters

Formula	C6 H12 Cu2 O6
Calculated formula	C6 H12 Cu2 O6
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	11.3067 ± 0.0018 Å
b	9.8359 ± 0.0018 Å
c	17.993 ± 0.003 Å
α	90°
β	93.869 ± 0.003°
γ	90°
Cell volume	1996.5 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0859
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1438
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106684.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4106684.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106684.cif
53489	2012-04-20	cif/ Adding structures of 4106684 via cif-deposit CGI script.	4106684.cif