Information card for entry 4516714

Structure parameters

• Formula: C42 H50 Fe N4 O5
• Calculated formula: C42 H50 Fe N4 O5
• SMILES: [Fe]12(Oc3c(N4C=1N(CC4)c1c(cc(cc1C)C)C)cc(OC)cc3)Oc1c(N3C=2N(CC3)c2c(cc(cc2C)C)C)cc(OC)cc1.O1CCCC1
• 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: 15.49431 ± 0.00014 Å
• b: 16.23501 ± 0.00013 Å
• c: 15.84297 ± 0.00016 Å
• α: 90°
• β: 107.287 ± 0.001°
• γ: 90°
• Cell volume: 3805.28 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No