Information card for entry 7120439

Structure parameters

• Common name: [LFe2(O2)(MeOH)(Ph3CCO2)](Ph4B)2(CH2Cl2)9.5(MeOH)3.3(MeCN)3.4
• Chemical name: 1-O2-MeOH
• Formula: C135.6 H150.4 B2 Cl19 Fe2 N13.4 O9.3
• Calculated formula: C135.599 H150.398 B2 Cl18.998 Fe2 N13.4 O9.3
• Title of publication: New mechanistic insight into intramolecular aromatic ligand hydroxylation and benzyl alcohol oxidation initiated by well-defined (μ-peroxo)diiron(III) complex
• Authors of publication: Sekino, Mio; Furutachi, Hideki; Tojo, Rina; Hishi, Ayumi; Kajikawa, Hanako; Suzuki, Takatoshi; Suzuki, Kaito; Fujinami, Shuhei; Akine, Shigehisa; Sakata, Yoko; Ohta, Takehiro; Hayami, Shinya; Suzuki, Masatatsu
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 19.972 ± 0.003 Å
• b: 35.165 ± 0.004 Å
• c: 21.803 ± 0.003 Å
• α: 90°
• β: 103.419 ± 0.0011°
• γ: 90°
• Cell volume: 14895 ± 3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.189
• Residual factor for significantly intense reflections: 0.178
• Weighted residual factors for significantly intense reflections: 0.4028
• Weighted residual factors for all reflections included in the refinement: 0.4096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.307
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No