Crystallography Open Database

Information card for entry 7044282

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Structure parameters

Formula	C47 H40 Cl Cu N3 O4 P3
Calculated formula	C47 H40 Cl Cu N3 O4 P3
SMILES	[Cu]12([P](Nc3[n]2c(N[P]1(c1ccccc1)c1ccccc1)ccc3)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.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	10.4216 ± 0.0009 Å
b	30.083 ± 0.003 Å
c	13.3873 ± 0.0011 Å
α	90°
β	90.832 ± 0.002°
γ	90°
Cell volume	4196.6 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.0581
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7044282.cif
201057	2017-09-20	cif/ Adding structures of 7044280, 7044281, 7044282, 7044283 via cif-deposit CGI script.	7044282.cif