Information card for entry 4126133

Structure parameters

• Common name: neijk75
• Formula: C84 H130 Br Fe P2 Si2
• Calculated formula: C84 H130 Br Fe P2 Si2
• 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: 16.36 ± 0.0009 Å
• b: 19.2117 ± 0.001 Å
• c: 27.0378 ± 0.0014 Å
• α: 90°
• β: 90.482 ± 0.001°
• γ: 90°
• Cell volume: 8497.8 ± 0.8 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 6
• 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: 0.0801
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No