Information card for entry 4126134

Structure parameters

• Common name: neijk78
• Formula: C82 H116 Br2 Fe Mg2 O2 P2
• Calculated formula: C82 H116 Br2 Fe Mg2 O2 P2
• 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: 14.174 ± 0.003 Å
• b: 17.662 ± 0.003 Å
• c: 22.244 ± 0.004 Å
• α: 75.415 ± 0.003°
• β: 86.088 ± 0.003°
• γ: 70.328 ± 0.003°
• Cell volume: 5073.8 ± 1.7 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1366
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1746
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No