Information card for entry 4116943

Structure parameters

• Formula: C112 H119 B2 Fe2 N8 O7
• Calculated formula: C112 H119 B2 Fe2 N8 O7
• SMILES: [Fe]1234(O[Fe]56([O]=C(O2)C(c2ccccc2)(c2ccccc2)c2ccccc2)(OC(=[O]3)C(c2ccccc2)(c2ccccc2)c2ccccc2)[N]2(CC[N]6(CC[N]5(CC2)C)C)C)[N]2(CC[N]1(CC[N]4(CC2)C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=CN(C)C.O=CN(C)C
• 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: 12.937 ± 0.002 Å
• b: 14.977 ± 0.003 Å
• c: 25.627 ± 0.005 Å
• α: 93.84 ± 0.01°
• β: 91.12 ± 0.01°
• γ: 96.26 ± 0.01°
• Cell volume: 4922.9 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0954
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections: 0.2025
• Weighted residual factors for significantly intense reflections: 0.1753
• Goodness-of-fit parameter for all reflections: 1.015
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No