Crystallography Open Database

Information card for entry 1568581

Preview

Coordinates	1568581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H52 B Cl2 Cu F4 N2 P2
Calculated formula	C63 H52 B Cl2 Cu F4 N2 P2
SMILES	C12C(c3cccc4cccc1c34)=[N](c1ccc(cc1)C)[Cu]([N]=2c1ccc(cc1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.[B](F)(F)(F)[F-]
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	17.4954 ± 0.0015 Å
b	23.7716 ± 0.0018 Å
c	26.188 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	10891.4 ± 1.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	8
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	0.0948
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.1617
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1568581.cif