Information card for entry 7026326

Structure parameters

• Common name: aja0607
• Chemical name: bisbipyketone nickel
• Formula: C21 H18 Cl2 N4 Ni O11
• Calculated formula: C21 H18 Cl2 N4 Ni O11
• SMILES: C1(=O)c2cccc3c4cccc[n]4[Ni]4([n]23)([OH2])([n]2c1cccc2c1cccc[n]41)[OH2].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• 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: 9.802 ± 0.002 Å
• b: 12.453 ± 0.003 Å
• c: 19.76 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2412 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No