Crystallography Open Database

Information card for entry 1568584

Preview

Coordinates	1568584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H59 Cl3 Cu N3 O3 P2
Calculated formula	C67 H59 Cl3 Cu N3 O3 P2
SMILES	C12C(c3cccc4cccc1c34)=[N](c1ccc(cc1)C(C)C)[Cu]([N]=2c1ccc(cc1)C(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl.N(=O)(=O)[O-]
Title of publication	Heteroleptic Copper Complexes as Catalysts for the CuAAC Reaction: Counter-Ion Influence in Catalyst Efficiency
Authors of publication	Viana, Maria S.; Gomes, Clara S. B.; Rosa, Vitor
Journal of publication	Catalysts
Year of publication	2023
Journal volume	13
Journal issue	2
Pages of publication	386
a	17.979 ± 0.003 Å
b	24.99 ± 0.004 Å
c	27.167 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	12206 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
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	0.1042
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1608
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
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
281625 (current)	2023-03-05	cif/ Adding structures of 1568580, 1568581, 1568582, 1568583, 1568584, 1568585 via cif-deposit CGI script.	1568584.cif