Information card for entry 4339320

Structure parameters

• Common name: [Fe4(O2Cbiph)8(THF)2]
• Formula: C112 H88 Fe4 O18
• Calculated formula: C112 H88 Fe4 O18
• SMILES: C1CCC[O]1[Fe]1234[O]=C([O]5[Fe]3([O]=C(O2)c2c(cccc2)c2ccccc2)([O]2C(=[O][Fe]367([O]=C(O[Fe]527([O]=C(O3)c2ccccc2c2ccccc2)[O]=C(O6)c2ccccc2c2ccccc2)c2ccccc2c2ccccc2)[O]2CCCC2)c2ccccc2c2ccccc2)([O]=C(O4)c2ccccc2c2ccccc2)OC(=[O]1)c1ccccc1c1ccccc1)c1c(cccc1)c1ccccc1
• 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: 13.153 ± 0.0019 Å
• b: 25.159 ± 0.004 Å
• c: 14.097 ± 0.002 Å
• α: 90°
• β: 93.854 ± 0.003°
• γ: 90°
• Cell volume: 4654.4 ± 1.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No