Information card for entry 7116780

Structure parameters

• Common name: CpFe(P(OCH2CF3)3)2(Bpin)
• Formula: C23 H24 B F18 Fe O8 P3
• Calculated formula: C23 H29 B F18 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: 10.7235 ± 0.0005 Å
• b: 18.0733 ± 0.0009 Å
• c: 18.7761 ± 0.0008 Å
• α: 90°
• β: 100.2 ± 0.0015°
• γ: 90°
• Cell volume: 3581.5 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0621
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No