Information card for entry 7026329

Structure parameters

• Formula: C44 H34 Cl2 N8 O12 Zn2
• Calculated formula: C44 H34 Cl2 N8 O12 Zn2
• SMILES: c1cccc2c3cccc4[n]3[Zn]356([n]12)[n]1c(c2cccc([n]32)C2(OC)[O]6[Zn]367([n]8ccccc8c8cccc2[n]38)[n]2ccccc2c2[n]6c(C4(OC)[O]57)ccc2)cccc1.[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: 9.515 ± 0.002 Å
• b: 15.661 ± 0.003 Å
• c: 15.612 ± 0.003 Å
• α: 90°
• β: 103.87 ± 0.03°
• γ: 90°
• Cell volume: 2258.6 ± 0.8 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: 0.0421
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No