Information card for entry 4112445

Structure parameters

• Common name: [Cu2L5(CN)](ClO4)3.2CH3CN.4H2O
• Formula: C41 H68 Cl3 Cu2 N11 O16
• Calculated formula: C41 H51 Cl3 Cu2 N11 O16
• SMILES: [Cu]1234[N]56CC[NH]3Cc3ccc(cc3)C[NH]3[Cu]78([N](CC[NH]7Cc7ccc(cc7)C[NH]4CC5)(CC[NH]8Cc4ccc(C[NH]2CC6)cc4)CC3)C#[N]1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC.O.O.O.O
• Title of publication: C-C Bond Cleavage of Acetonitrile by a Dinuclear Copper(II) Cryptate
• Authors of publication: Tongbu Lu; Xiaomei Zhuang; Yanwu Li; Shi Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4760 - 4761
• a: 13.148 ± 0.003 Å
• b: 13.946 ± 0.003 Å
• c: 15.706 ± 0.003 Å
• α: 87.86 ± 0.03°
• β: 66.68 ± 0.03°
• γ: 81.96 ± 0.03°
• Cell volume: 2618.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No