Information card for entry 4327619

Structure parameters

• Formula: C76 H130 Fe6 N2 O28
• Calculated formula: C76 H130 Fe6 N2 O28
• SMILES: [Fe]1234([O]5[Fe]678([O]9[Fe]%10%11([O]5[Fe]5%12([O]1[Fe]1([O]=C(O2)C(C)(C)C)(OC(=[O]5)C(C)(C)C)([O]=C(O%12)C(C)(C)C)[O]=C(O1)C(C)(C)C)([O]=C(O3)C(C)(C)C)OC(=[O]%10)C(C)(C)C)([O]=C(O6)C(C)(C)C)OC(=[O][Fe]9([O]=C(O7)C(C)(C)C)(OC(=[O]8)C(C)(C)C)([O]=C(O%11)C(C)(C)C)[n]1c(ccc(c1)CC)C)C(C)(C)C)[O]=C(O4)C(C)(C)C)[n]1c(ccc(c1)CC)C
• Title of publication: Synthesis, Characterization, and Reactivity of Ferrous and Ferric Oxo/Peroxo Pivalate Complexes in Relation to Gif-Type Oxygenation of Substrates
• Authors of publication: Remle Çelenligil-Çetin; Richard J. Staples; Pericles Stavropoulos
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 5838 - 5846
• a: 16.3537 ± 0.0002 Å
• b: 23.0716 ± 0.0002 Å
• c: 26.5332 ± 0.0003 Å
• α: 90°
• β: 101.27 ± 0.001°
• γ: 90°
• Cell volume: 9818.09 ± 0.19 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0771
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No