Information card for entry 4126132

Structure parameters

• Common name: neijk64
• Formula: C77 H120 Br Fe O P2 Si
• Calculated formula: C77 H120 Br Fe O P2 Si
• Title of publication: Intermediates and Reactivity in Iron-Catalyzed Cross-Couplings of Alkynyl Grignards with Alkyl Halides.
• Authors of publication: Kneebone, Jared L.; Brennessel, William W.; Neidig, Michael L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 20
• Pages of publication: 6988 - 7003
• a: 14.4563 ± 0.0017 Å
• b: 30.137 ± 0.004 Å
• c: 18.788 ± 0.002 Å
• α: 90°
• β: 110.4 ± 0.002°
• γ: 90°
• Cell volume: 7672 ± 1.6 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 7
• 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: 0.09
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No