Information card for entry 7027830

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(c5cccc(c6cccc[n]26)[n]35)cccc4c2[n]1cccc2)([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: 13.08 ± 0.003 Å
• b: 14.045 ± 0.003 Å
• c: 13.778 ± 0.003 Å
• α: 90°
• β: 105.52 ± 0.03°
• γ: 90°
• Cell volume: 2438.8 ± 1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 293 ± 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: 0.1383
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections: 0.274
• Weighted residual factors for significantly intense reflections: 0.226
• Goodness-of-fit parameter for all reflections: 1.049
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No