Information card for entry 4311981

Structure parameters

• Formula: C40 H67 B Fe P4
• Calculated formula: C40 H67 B Fe P4
• SMILES: [FeH]12([P](C[B](c3ccccc3)(C[P]1(C(C)C)C(C)C)C[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)[P](C)(c1ccccc1)c1ccccc1
• Title of publication: Considering FeII/IV Redox Processes as Mechanistically Relevant to the Catalytic Hydrogenation of Olefins by [PhBPiPr3]Fe-Hx Species
• Authors of publication: Erin J. Daida; Jonas C. Peters
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7474 - 7485
• a: 10.7025 ± 0.0004 Å
• b: 11.3184 ± 0.0004 Å
• c: 17.4476 ± 0.0006 Å
• α: 89.106 ± 0.002°
• β: 85.292 ± 0.001°
• γ: 74.31 ± 0.001°
• Cell volume: 2027.85 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No