Information card for entry 4311978

Structure parameters

• Formula: C34 H60 B Fe P3
• Calculated formula: C34 H60 B Fe P3
• SMILES: [Fe]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)Cc1ccccc1
• 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: 9.4372 ± 0.0004 Å
• b: 11.7832 ± 0.0004 Å
• c: 16.7231 ± 0.0006 Å
• α: 90°
• β: 105.476 ± 0.001°
• γ: 90°
• Cell volume: 1792.19 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.473
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No