Information card for entry 4320007

Structure parameters

• Formula: C132 H124 Cl8 Fe4 N30 O43
• Calculated formula: C132 H91 Cl8 Fe4 N30 O43
• SMILES: [Fe]123(O[Fe]456([OH2])[n]7c8c9n(c7c7c([N]6=Cc6cccc%10n(c([n]5c6%10)c5c([N]4=Cc8ccc9)cccc5)C)cccc7)C)([OH2])[n]4c5c6n(c4c4c([N]1=Cc1cccc7n(c([n]2c17)c1c([N]3=Cc5ccc6)cccc1)C)cccc4)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.[Fe]123(O[Fe]456[n]7c8c9n(c7c7c([N]6=Cc6cccc%10n(c([n]5c6%10)c5c([N]4=Cc8ccc9)cccc5)C)cccc7)C)([OH2])[n]4c5c6n(c4c4c([N]3=Cc3cccc7n(c([n]2c37)c2c([N]1=Cc5ccc6)cccc2)C)cccc4)C
• Title of publication: Structural, Magnetic and Catalytic Properties of a Self-Recognized μ-Oxo-Bridged Diiron(III) Bis(benzimidazole) Complex
• Authors of publication: Pramatha Payra; Shao-Ching Hung; Wai Him Kwok; Dean Johnston; Judith Gallucci; Michael K. Chan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4036 - 4039
• a: 15.4831 ± 0.0004 Å
• b: 30.1771 ± 0.0007 Å
• c: 16.2334 ± 0.0004 Å
• α: 90°
• β: 97.208 ± 0.001°
• γ: 90°
• Cell volume: 7524.9 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections: 0.2413
• Weighted residual factors for significantly intense reflections: 0.2214
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for significantly intense reflections: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No