Information card for entry 7010599

Structure parameters

• Chemical name: Di-μ-methoxo-μ-acetate-bis[(2-hydroxybenzyl)(2-(imidazol-2-yl)ethyl) amine]diiron(III) perchlorate
• Formula: C28 H37 Cl Fe2 N6 O10
• Calculated formula: C28 H37 Cl Fe2 N6 O10
• Title of publication: A new FeIII(µ-OCH3)2(µ-OAc)FeIII complex containing phenolate and imidazole ligands as a structural model for the active site of non-heme diiron enzymes†
• Authors of publication: Scarpellini, Marciela; Neves, Ademir; Bortoluzzi, Adailton João; Vencato, Ivo; Drago, Valderes; Ortiz, Wilson Aires; Zucco, César
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 18
• Pages of publication: 2616
• a: 12.54 ± 0.002 Å
• b: 12.624 ± 0.002 Å
• c: 41.336 ± 0.008 Å
• α: 90°
• β: 90.69 ± 0.03°
• γ: 90°
• Cell volume: 6543.2 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1386
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No