Information card for entry 7044281

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 ų
• 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 Fobs: No