Information card for entry 7026324

Structure parameters

• Common name: aja0505
• Formula: C44 H34 Cl2 Fe2 N8 O12
• Calculated formula: C44 H34 Cl2 Fe2 N8 O12
• SMILES: c1cccc2c3cccc4C5(c6cccc7c8cccc[n]8[Fe]89%10([n]67)[n]6ccccc6c6cccc(C7(c%11cccc%12c%13cccc[n]%13[Fe]([n]12)([n]34)([n]%11%12)([O]97)[O]5%10)OC)[n]86)OC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=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: 10.9746 ± 0.0002 Å
• b: 15.6196 ± 0.0003 Å
• c: 24.5741 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4212.46 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c 21 b
• Hall space group symbol: P -2bc -2c
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No