Information card for entry 4088454

Structure parameters

• Formula: C53 H71 Fe N3 Si2
• Calculated formula: C53 H71 Fe N3 Si2
• SMILES: C1(c2ccccc2)([C]23=[CH]4C=CC(C2[Fe]134(C#[N]C1CCCCC1)(C#[N]C1CCCCC1)C#[N]C1CCCCC1)C(c1ccccc1)(c1ccccc1)[Si](C)(C)C)[Si](C)(C)C
• 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: 9.9754 ± 0.0006 Å
• b: 22.594 ± 0.0014 Å
• c: 21.3086 ± 0.0014 Å
• α: 90°
• β: 96.412 ± 0.0015°
• γ: 90°
• Cell volume: 4772.6 ± 0.5 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No