Information card for entry 7026327

Structure parameters

• Formula: C21 H14 Cl2 Cu N4 O9
• Calculated formula: C21 H14 Cl2 Cu N4 O9
• SMILES: c1cccc2c3cccc4C(=O)c5cccc6c7cccc[n]7[Cu]7([n]56)([n]34)([n]12)(OCl(=O)(=O)=O)OCl(=O)(=O)=[O]7
• Title of publication: The co-ordination chemistry of bis(2,2'-bipyrid-6'-yl)ketone with first row transition metals: the reversible interconversion of a mononuclear complex and a dinuclear hemiketal containing species.
• Authors of publication: Knight, James C.; Amoroso, Angelo J.; Edwards, Peter G.; Prabaharan, Ravi; Singh, Neha
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 38
• Pages of publication: 8925 - 8936
• a: 9.471 ± 0.0003 Å
• b: 9.953 ± 0.0003 Å
• c: 12.461 ± 0.0005 Å
• α: 71.252 ± 0.001°
• β: 80.986 ± 0.001°
• γ: 78.419 ± 0.001°
• Cell volume: 1084.28 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No