Information card for entry 4088451

Structure parameters

• Formula: C32 H38 Fe Si2
• Calculated formula: C32 H38 Fe Si2
• SMILES: [Fe]12345678([CH]9C(=C([Si](C)(C)C)c%10ccccc%10)[CH]4=[CH]3C2[CH]1=9)[CH]1C(=C([Si](C)(C)C)c2ccccc2)[CH]8=[CH]7C6[CH]5=1
• 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: 10.0008 ± 0.0019 Å
• b: 13.114 ± 0.003 Å
• c: 21.946 ± 0.004 Å
• α: 90°
• β: 91.961 ± 0.002°
• γ: 90°
• Cell volume: 2876.5 ± 1 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 4
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No