Information card for entry 7027832

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: c1cccc2c3cccc4[n]3[Fe]3([n]12)([n]1c4cccc1c1[n]3cccc1)(O[Fe]123([n]4ccccc4c4cccc([n]14)c1[n]2c(ccc1)c1[n]3cccc1)[OH2])[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: 14.175 ± 0.002 Å
• b: 16.463 ± 0.001 Å
• c: 20.949 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4888.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.177
• Residual factor for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections: 0.3759
• Weighted residual factors for significantly intense reflections: 0.2976
• Goodness-of-fit parameter for all reflections: 1.01
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No