Information card for entry 4327616

Structure parameters

• Formula: C55 H99 Fe4 N Na2 O23
• Calculated formula: C55 H99 Fe4 N Na2 O23
• SMILES: [Fe]12345[O]=C(C(C)(C)C)O[Fe]678([O]39[Fe]3%10%11([O]6%12[Fe]6([O]=C(O3)C(C)(C)C)(OC(=[O]%11)C(C)(C)C)([O]=C(O7)C(C)(C)C)[O]=C([O]6[Na]3%12([O]=C([O]%10[Na]9([O]=C([O]38)C(C)(C)C)([O]5C(=[O]4)C(C)(C)C)[O]=C(C)C)C(C)(C)C)[N]#CC)C(C)(C)C)[O]=C(O1)C(C)(C)C)(OC(=[O]2)C(C)(C)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: 19.43 ± 0.001 Å
• b: 19.062 ± 0.003 Å
• c: 19.859 ± 0.004 Å
• α: 90°
• β: 91.06 ± 0.01°
• γ: 90°
• Cell volume: 7354 ± 1.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No