Information card for entry 4101748

Structure parameters

• Formula: C54 H54 Cl2 Fe2 N10 O11
• Calculated formula: C54 H54 Cl2 Fe2 N10 O11
• SMILES: [Fe]1234[O]5[Fe]67([O]=C(O1)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.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 11.75 ± 0.0009 Å
• b: 14.469 ± 0.001 Å
• c: 17.551 ± 0.001 Å
• α: 79.861 ± 0.008°
• β: 67.12 ± 0.006°
• γ: 82.632 ± 0.009°
• Cell volume: 2700.3 ± 0.3 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.436
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No