Information card for entry 4315439

Structure parameters

• Formula: C60 H51 Cl2 Cu2 N9 O8
• Calculated formula: C60 H51 Cl2 Cu2 N9 O8
• SMILES: [Cu]123[n]4c(ccc5ccc6ccc([n]1c6c45)CCCc1[n]4[Cu]5([n]6c(ccc7ccc(cc1)c4c67)C)[n]1c(CCCc4[n]3c3c(ccc6ccc([n]2c36)C)cc4)ccc2ccc3ccc([n]5c3c12)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Unfolding of the [Cu2(1,3-bis(9-methyl-1,10-phenanthrolin-2-yl)propane)2]2+ Helicate. Coupling of the Chlorocarbon Dehalogenation to the Unfolding Process
• Authors of publication: L. Lemus; J. Guerrero; J. Costamagna; G. Estiu; G. Ferraudi; A. Graham Lappin; A. Oliver; B. C. Noll
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4023 - 4035
• a: 16.9255 ± 0.0004 Å
• b: 25.2671 ± 0.0005 Å
• c: 25.3322 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10833.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No