Information card for entry 4101747

Structure parameters

• Formula: C67 H64 B2 F8 Fe2 N10 O3
• Calculated formula: C67 H64 B2 F8 Fe2 N10 O3
• SMILES: [Fe]1234[O]5[Fe]67([O]=C(O1)C(c1ccccc1)(c1ccccc1)c1ccccc1)[N](CC5C[N]2(Cc1[n]3c(n(c1)C)c1ccccc1)Cc1[n]4c(n(c1)C)c1ccccc1)(Cc1[n]6c(n(c1)C)c1ccccc1)Cc1[n]7c(n(c1)C)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Regioselective arene hydroxylation mediated by a (mu-peroxo)diiron(III) complex: a functional model for toluene monooxygenase.
• Authors of publication: Yamashita, Mai; Furutachi, Hideki; Tosha, Takehiko; Fujinami, Shuhei; Saito, Wataru; Maeda, Yonezo; Takahashi, Kenji; Tanaka, Koji; Kitagawa, Teizo; Suzuki, Masatatsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Journal issue: 1
• Pages of publication: 2 - 3
• a: 11.577 ± 0.001 Å
• b: 12.875 ± 0.001 Å
• c: 23.402 ± 0.002 Å
• α: 94.855 ± 0.001°
• β: 95.482 ± 0.002°
• γ: 115.991 ± 0.002°
• Cell volume: 3089.7 ± 0.4 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.381
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No