Information card for entry 4323826

Structure parameters

• Common name: [Cu2bbp2](ClO4)2
• Formula: C36 H38 Cl2 Cu2 N8 O12
• Calculated formula: C36 H38 Cl2 Cu2 N8 O12
• SMILES: C12Cc3[n]([Cu]45[n]6c([nH]c7c6cccc7)CC6Cc7[n](c8ccccc8[nH]7)[Cu]([O]14)([n]1c(C2)[nH]c2c1cccc2)[O]56)c1ccccc1[nH]3.[O-]Cl(=O)(=O)=O.OC.[O-]Cl(=O)(=O)=O.OC
• Title of publication: Structural and Functional Models for the Dinuclear Copper Active Site in Catechol Oxidases: Syntheses, X-ray Crystal Structures, Magnetic and Spectral Properties, and X-ray Absorption Spectroscopic Studies in Solid State and in Solution
• Authors of publication: Frank Zippel; Friedhelm Ahlers; Rüdiger Werner; Wolfgang Haase; Hans-Friedrich Nolting; Bernt Krebs
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 3409 - 3419
• a: 7.702 ± 0.003 Å
• b: 10.973 ± 0.006 Å
• c: 12.396 ± 0.006 Å
• α: 100.59 ± 0.04°
• β: 99.02 ± 0.04°
• γ: 98.9 ± 0.04°
• Cell volume: 998.7 ± 0.9 ų
• Cell temperature: 150 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.0855
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No