Information card for entry 7133848

Structure parameters

• Formula: C59 H82 Fe K N3 O6
• Calculated formula: C59 H82 Fe K N3 O6
• Title of publication: Csp2–H/F bond activation and borylation with low valent iron
• Authors of publication: Zars, Ethan; Pick, Lisa; Kankanamge, Achala; Gau, Michael; Meyer, Karsten; Mindiola, Daniel J.
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 10.6531 ± 0.00004 Å
• b: 23.67132 ± 0.00008 Å
• c: 22.34027 ± 0.00008 Å
• α: 90°
• β: 95.7507 ± 0.0003°
• γ: 90°
• Cell volume: 5605.26 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.03
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No