Information card for entry 4339325

Structure parameters

• Common name: [Fe4(O2Cbiph)8(acetamide)2]2C6H5Cl
• Formula: C120 H92 Cl2 Fe4 N2 O18
• Calculated formula: C120 H92 Cl2 Fe4 N2 O18
• SMILES: C(C)(N)=[O][Fe]1234[O]=C([O]5[Fe]4([O]=C(O1)c1ccccc1c1ccccc1)([O]1C(=[O][Fe]467([O]=C(O[Fe]517([O]=C(O4)c1ccccc1c1ccccc1)[O]=C(O6)c1ccccc1c1ccccc1)c1ccccc1c1ccccc1)[O]=C(C)N)c1ccccc1c1ccccc1)(OC(=[O]2)c1c(c2ccccc2)cccc1)[O]=C(O3)c1c(c2ccccc2)cccc1)c1ccccc1c1ccccc1.c1(ccccc1)Cl.c1(ccccc1)Cl
• 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: 13.955 ± 0.003 Å
• b: 14.181 ± 0.003 Å
• c: 15.806 ± 0.003 Å
• α: 109.421 ± 0.003°
• β: 95.956 ± 0.003°
• γ: 116.237 ± 0.003°
• Cell volume: 2527.1 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No