Information card for entry 4312478

Structure parameters

• Common name: 99122
• Formula: C67 H62 B Fe2 N7 O5
• Calculated formula: C67 H62 B Fe2 N7 O5
• SMILES: [Fe]12345[O]6[Fe]78([O]=C(O1)c1ccccc1)(OC(=[O]2)c1ccccc1)[N](CC6C[N]4(Cc1[n]3cccc1)Cc1[n]5cccc1)(Cc1[n]7cccc1)Cc1[n]8cccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CC#N
• 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: 9.9497 ± 0.0002 Å
• b: 16.9298 ± 0.0002 Å
• c: 17.525 ± 0.0002 Å
• α: 80.05 ± 0.001°
• β: 89.116 ± 0.001°
• γ: 86.714 ± 0.001°
• Cell volume: 2902.8 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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 all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.0777
• Goodness-of-fit parameter for all reflections: 1.022
• Goodness-of-fit parameter for significantly intense reflections: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No