Information card for entry 4120136

Structure parameters

• Formula: C37 H32 B2 F8 Fe N6
• Calculated formula: C37 H32 B2.0005 F8.002 Fe N6
• 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: 12.3051 ± 0.0002 Å
• b: 13.6385 ± 0.0002 Å
• c: 21.0194 ± 0.0003 Å
• α: 95.7052 ± 0.0014°
• β: 91.0437 ± 0.0014°
• γ: 96.0531 ± 0.0015°
• Cell volume: 3489.03 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No