Information card for entry 4116942

Structure parameters

• Formula: C84 H95 B Fe2 N7 O5
• Calculated formula: C84 H95 B Fe2 N7 O5
• SMILES: [Fe]1234(O[Fe]56([N]7(CC[N]6(CC[N]5(CC7)C)C)C)([O]=C(O4)C(c4ccccc4)(c4ccccc4)c4ccccc4)OC(=[O]3)C(c3ccccc3)(c3ccccc3)c3ccccc3)[N]3(CC[N]1(CC[N]2(CC3)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• Title of publication: Raman Evidence for a Trapped-Valence FeII-O-FeIII Complex Formed from an Outer-Sphere Reaction of Diiron(II) with Dioxygen
• Authors of publication: Jonathan D. Cohen; Sonha C. Payne; Karl S. Hagen; Joann Sanders-Loehr
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 2960 - 2961
• a: 20.5573 ± 0.0009 Å
• b: 19.3176 ± 0.0008 Å
• c: 37.7437 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14988.7 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1304
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections: 0.2175
• Weighted residual factors for significantly intense reflections: 0.1729
• Goodness-of-fit parameter for all reflections: 1.022
• Goodness-of-fit parameter for significantly intense reflections: 1.113
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No