Crystallography Open Database

Information card for entry 4027342

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Structure parameters

Formula	C8 H12 Cl Cu N4 O4
Calculated formula	C8 H12 Cl Cu N4 O4
SMILES	[Cu]([N]#CC)([N]#CC)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-]
Title of publication	Synthesis of 5-Iodo-1,4-disubstituted-1,2,3-triazoles Mediated by in Situ Generated Copper(I) Catalyst and Electrophilic Triiodide Ion
Authors of publication	Wendy S. Brotherton; Ronald J. Clark; Lei Zhu
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6443 - 6455
a	23.9334 ± 0.0009 Å
b	8.3486 ± 0.0003 Å
c	20.4206 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4080.2 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027342.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4027342.cif
81424	2013-04-15	cif/ Adding structures of 4027342 via cif-deposit CGI script.	4027342.cif