Crystallography Open Database

Information card for entry 4025708

Preview

Coordinates	4025708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 Cl4 Cu2 N8
Calculated formula	C14 H16 Cl4 Cu2 N8
SMILES	c1cccc2CC[N]([Cu]3([n]12)(Cl)[Cl][Cu]1([N](CCc2cccc[n]12)=N#N)([Cl]3)Cl)=N#N
Title of publication	Chelation-Assisted, Copper(II)-Acetate-Accelerated Azide-Alkyne Cycloaddition
Authors of publication	Gui-Chao Kuang; Heather A. Michaels; J. Tyler Simmons; Ronald J. Clark; Lei Zhu
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	6540 - 6548
a	11.5336 ± 0.0007 Å
b	12.7083 ± 0.0008 Å
c	7.3491 ± 0.0005 Å
α	90°
β	105.434 ± 0.001°
γ	90°
Cell volume	1038.33 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0227
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0467
Weighted residual factors for all reflections included in the refinement	0.0469
Goodness-of-fit parameter for all reflections included in the refinement	2.652
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.	4025708.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025708.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025708.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4025708.cif
11513	2011-02-15	../uploads/cif-deposit/cod/cif Adding structures of 4025708 via cif-deposit CGI script.	4025708.cif