Crystallography Open Database

Information card for entry 7044281

Preview

Coordinates	7044281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H43 Cl Cu N5 O5 P2
Calculated formula	C43 H37 Cl Cu N5 O4 P2
SMILES	[Cu]12([P](Nc3[n]2c(NP(c2ccccc2)c2ccccc2)ccc3)(c2ccccc2)c2ccccc2)[n]2c(C)ccc3c2c2[n]1c(ccc2cc3)C.Cl(=O)(=O)(=O)[O-]
Title of publication	Structural diversity in Cu(I) complexes of the PNP ligand: from pincer to binuclear coordination modes and their effects upon the electrochemical and photophysical properties.
Authors of publication	Arce, Pablo; Vera , Cristian M.; Escudero, Dayra L.; Guerrero, Juan; Lappin, Alexander G.; Oliver, Allen Grayson; Jara, Danilo H.; Ferraudi, G.; Lemus, Luis A.
Journal of publication	Dalton Trans.
Year of publication	2017
a	9.5788 ± 0.0011 Å
b	13.3745 ± 0.0016 Å
c	17.068 ± 0.002 Å
α	105.687 ± 0.003°
β	93.029 ± 0.003°
γ	101.325 ± 0.003°
Cell volume	2051.1 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0812
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
201057 (current)	2017-09-20	cif/ Adding structures of 7044280, 7044281, 7044282, 7044283 via cif-deposit CGI script.	7044281.cif