Information card for entry 4120137

Structure parameters

• Formula: C76 H65 B4 F16 Fe2 N13 O2
• Calculated formula: C76 H65 B4 F16 Fe2 N13 O2
• Title of publication: Secondary Coordination Sphere Influence on the Reactivity of Nonheme Iron(II) Complexes: An Experimental and DFT Approach
• Authors of publication: Sumit Sahu; Leland R. Widger; Matthew G. Quesne; Sam P. de Visser; Hirotoshi Matsumura; Pierre Moënne-Loccoz; Maxime A. Siegler; David P. Goldberg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10590 - 10593
• a: 11.9067 ± 0.0003 Å
• b: 12.4935 ± 0.0004 Å
• c: 13.4579 ± 0.0004 Å
• α: 91.551 ± 0.002°
• β: 112.033 ± 0.002°
• γ: 104.801 ± 0.002°
• Cell volume: 1777.22 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0429
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No