Information card for entry 4516713

Structure parameters

• Formula: C36 H36 Fe N6 O6
• Calculated formula: C36 H36 Fe N6 O6
• Title of publication: Markovnikov-Selective, Activator-Free Iron-Catalyzed Vinylarene Hydroboration
• Authors of publication: MacNair, Alistair J.; Millet, Clément R. P.; Nichol, Gary S.; Ironmonger, Alan; Thomas, Stephen P.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 7217
• a: 8.0949 ± 0.0002 Å
• b: 23.7481 ± 0.0005 Å
• c: 17.1961 ± 0.0005 Å
• α: 90°
• β: 97.427 ± 0.003°
• γ: 90°
• Cell volume: 3278.02 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No