Information card for entry 4312477

Structure parameters

• Common name: 00388
• Formula: C86 H75 B2 F5 Fe2 N8 O3
• Calculated formula: C86 H75 B2 F5 Fe2 N8 O3
• SMILES: [Fe]1234[O]5[Fe]67([O]=C(O1)c1c(F)c(F)c(F)c(F)c1F)([N](CC5C[N]2(Cc1[n]3cccc1)Cc1[n]4cccc1)(Cc1[n]6cccc1)Cc1[n]7cccc1)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• Title of publication: Role of Carboxylate Bridges in Modulating Nonheme Diiron(II)/O2 Reactivity
• Authors of publication: Miquel Costas; Clyde W. Cady; Sergey V. Kryatov; Manabendra Ray; Meghan J. Ryan; Elena V. Rybak-Akimova; Lawrence Que
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 7519 - 7530
• a: 13.674 ± 0.005 Å
• b: 14.212 ± 0.006 Å
• c: 22.138 ± 0.009 Å
• α: 102.342 ± 0.007°
• β: 96.252 ± 0.007°
• γ: 90.27 ± 0.007°
• Cell volume: 4176 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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 all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No