Information card for entry 4339322

Structure parameters

• Common name: [Fe4(O2Cbiph)8(pyrazole)2]
• Formula: C110 H80 Fe4 N4 O16
• Calculated formula: C110 H80 Fe4 N4 O16
• SMILES: c1[n]([nH]cc1)[Fe]1234[O]=C([O]5[Fe]4([O]=C(O1)c1ccccc1c1ccccc1)(OC(=[O]2)c1ccccc1c1ccccc1)([O]=C(O3)c1ccccc1c1ccccc1)[O]1C(=[O][Fe]234([n]6ccc[nH]6)[O]=C(O[Fe]514([O]=C(O2)c1ccccc1c1ccccc1)[O]=C(O3)c1ccccc1c1ccccc1)c1ccccc1c1ccccc1)c1ccccc1c1ccccc1)c1ccccc1c1ccccc1
• 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: 13.559 ± 0.006 Å
• b: 24.633 ± 0.011 Å
• c: 13.817 ± 0.006 Å
• α: 90°
• β: 96.444 ± 0.009°
• γ: 90°
• Cell volume: 4586 ± 4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0688
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No