Information card for entry 7027831

Structure parameters

• Chemical name: bis-2,2':6',2'':6'',2''-quaterpyridine-bis-aquo-μ-oxo-diiron(III) perchlorate dihydrate
• Formula: C40 H36 Cl4 Fe2 N8 O21
• Calculated formula: C40 H36 Cl4 Fe2 N8 O21
• SMILES: [Fe]123([n]4c(cccc4c4[n]1cccc4)c1cccc(c4cccc[n]24)[n]31)([OH2])O[Fe]123([n]4ccccc4c4cccc([n]14)c1[n]2c(ccc1)c1[n]3cccc1)[OH2].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O
• Title of publication: Synthesis, crystal structure and polymorphism of a μ-oxo bridged binuclear iron(III) complex of 2,2′∶ 6′,2″∶6″,2‴-quaterpyridine
• Authors of publication: Calderazzo, Fausto; Labella, Luca; Marchetti, Fabio
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 9
• Pages of publication: 1485
• a: 12.912 ± 0.002 Å
• b: 13.913 ± 0.004 Å
• c: 13.545 ± 0.002 Å
• α: 90°
• β: 105.36 ± 0.01°
• γ: 90°
• Cell volume: 2346.4 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1263
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections: 0.1436
• Weighted residual factors for significantly intense reflections: 0.1166
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.095
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No