Information card for entry 4316367

Structure parameters

• Formula: C45 H56 Cl2 Cu2 F2 N6 O13
• Calculated formula: C45 H56 Cl2 Cu2 F2 N6 O13
• SMILES: [Cu]1234[O]5c6c(cc(cc6C[N]67[Cu]5([OH]4)([n]4c(C6)cccc4F)[n]4c(C7)cccc4)C)C[N]1(Cc1[n]2c(F)ccc1)Cc1[n]3cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Separation of Geometric Isomers of a Dicopper Complex by Using a 19F-Labeled Ligand: Dynamics, Structures, and DFT Calculations
• Authors of publication: Stéphanie Durot; Laila H. Hossain; Sylvain Hamman; Hélène Jamet; Maylis Orio; Isabelle Gautier-Luneau; Dominique Luneau; Christian Philouze; Jean-Louis Pierre; Catherine Belle
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7832 - 7840
• a: 12.256 ± 0.001 Å
• b: 12.361 ± 0.001 Å
• c: 17.571 ± 0.002 Å
• α: 107.87 ± 0.02°
• β: 102.88 ± 0.02°
• γ: 94.3 ± 0.02°
• Cell volume: 2440.1 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.055
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections: 1.931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No