Information card for entry 7116779

Structure parameters

• Common name: CpFe(P(OMe)3)2(Bpin)
• Formula: C17 H35 B Fe O8 P2
• Calculated formula: C17 H35 B Fe O8 P2
• Title of publication: Thermal C-H borylation using a CO-free iron boryl complex
• Authors of publication: Thomas J. Mazzacano; Neal P. Mankad
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5379
• a: 10.5518 ± 0.0018 Å
• b: 14.372 ± 0.002 Å
• c: 16.31 ± 0.003 Å
• α: 90°
• β: 108.637 ± 0.005°
• γ: 90°
• Cell volume: 2343.7 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.1649
• Residual factor for significantly intense reflections: 0.1174
• Weighted residual factors for significantly intense reflections: 0.3086
• Weighted residual factors for all reflections included in the refinement: 0.3644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No