Information card for entry 7026330

Structure parameters

• Common name: aja0702
• Formula: C25 H20 Cd Cl2 N6 O9
• Calculated formula: C25 H20 Cd Cl2 N6 O9
• SMILES: C1(=O)c2cccc3c4cccc[n]4[Cd]4([n]23)([n]2c1cccc2c1cccc[n]41)([N]#CC)OCl(=O)(=O)=O.C(#N)C.[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: 7.297 ± 0.0001 Å
• b: 15.3263 ± 0.0003 Å
• c: 25.3479 ± 0.0005 Å
• α: 90°
• β: 91.678 ± 0.001°
• γ: 90°
• Cell volume: 2833.59 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No