Information card for entry 4088449

Structure parameters

• Formula: C56 H54 Cl Fe O P4
• Calculated formula: C56 H54 Cl Fe O P4
• SMILES: [Fe]12(Cl)([P](C=C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C=C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: A Tertiary Carbon‒Iron Bond as an FeICl Synthon and the Reductive Alkylation of Diphosphine-Supported Iron(II) Chloride Complexes to Low-Valent Iron
• Authors of publication: Tondreau, Aaron M.; Scott, Brian L.; Boncella, James M.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 1643
• a: 16.0131 ± 0.0014 Å
• b: 12.6637 ± 0.0011 Å
• c: 24.503 ± 0.002 Å
• α: 90°
• β: 105.754 ± 0.001°
• γ: 90°
• Cell volume: 4782.2 ± 0.7 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.307
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No