Information card for entry 4516712

Structure parameters

• Formula: C150 H162 F12 Fe4 N12 O6 P2
• Calculated formula: C150 H162 F12 Fe4 N12 O6 P2
• SMILES: C12N(c3c(cc(cc3C)C)C)C=CN2[C@H](C[O]2[Fe]3=1([O]1C[C@H](Cc4ccccc4)N4C=CN(C4=[Fe]421[O]1C[C@H](Cc2ccccc2)N2C(=[Fe]51=C1N(C=CN1c1c(cc(cc1C)C)C)[C@H](C[O]45)Cc1ccccc1)N(C=C2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[O]1C[C@H](Cc2ccccc2)N2C(=[Fe]41=C1N(C=CN1c1c(cc(cc1C)C)C)[C@H](C[O]34)Cc1ccccc1)N(C=C2)c1c(cc(cc1C)C)C)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].c1ccccc1.c1ccccc1.[P](F)(F)(F)(F)(F)[F-].c1ccccc1.c1ccccc1
• 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: 22.7811 ± 0.0006 Å
• b: 22.9453 ± 0.0006 Å
• c: 13.3383 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6972.2 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No