Crystallography Open Database

Information card for entry 1563876

Preview

Coordinates	1563876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24 Br Cl2 Cu N6
Calculated formula	C29 H24 Br Cl2 Cu N6
SMILES	C12n3ccc(c4ccccc4)[n]3[Cu]([n]3c(ccn13)c1ccccc1)([n]1c(ccn21)c1ccccc1)Br.C(Cl)Cl
Title of publication	Copper complexes bearing C-scorpionate ligands: Synthesis, characterization and catalytic activity for azide-alkyne cycloaddition in aqueous medium
Authors of publication	Mahmoud, Abdallah G.; Martins, Luísa M.D.R.S.; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J.L.
Journal of publication	Inorganica Chimica Acta
Year of publication	2018
Journal volume	483
Pages of publication	371 - 378
a	8.728 ± 0.003 Å
b	18.134 ± 0.006 Å
c	18.107 ± 0.007 Å
α	90°
β	91.371 ± 0.01°
γ	90°
Cell volume	2865 ± 1.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.2374
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.2052
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
266895 (current)	2021-07-02	cif/ Adding structures of 1563876 via cif-deposit CGI script.	1563876.cif