Information card for entry 4339326

Structure parameters

• Common name: [Fe3(O2Cbiph)6(MeCN)4]
• Formula: C86 H66 Fe3 O12
• Calculated formula: C86 H66 Fe3 N4 O12
• SMILES: C(C)#[N][Fe]123([O]([Fe]45([O]=C(O1)c1ccccc1c1ccccc1)([O]1C(=[O][Fe]1([N]#CC)([N]#CC)([O]=C(O4)c1ccccc1c1ccccc1)OC(=[O]5)c1ccccc1c1ccccc1)c1ccccc1c1ccccc1)OC(=[O]3)c1ccccc1c1ccccc1)C(=[O]2)c1ccccc1c1ccccc1)[N]#CC
• Title of publication: A planar carboxylate-rich tetraironII complex and its conversion to linear triironII and paddlewheel diironII complexes.
• Authors of publication: Reisner, Erwin; Telser, Joshua; Lippard, Stephen J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 10754 - 10770
• a: 12.598 ± 0.002 Å
• b: 12.617 ± 0.002 Å
• c: 13.368 ± 0.002 Å
• α: 71.827 ± 0.003°
• β: 83.311 ± 0.003°
• γ: 64.997 ± 0.003°
• Cell volume: 1829.4 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No