Information card for entry 7127200

Structure parameters

• Chemical name: 1-BArF
• Formula: C49 H63 B F6 N3 O P2 Rh
• Calculated formula: C49 H63 B F6 N3 O P2 Rh
• SMILES: [Rh]123(n4c(P(=[N]1c1ccc(cc1)C(C)C)(C(C)C)C(C)C)ccc4P(=[N](c1ccc(cc1)C(C)C)[B]([H]2)([H]3)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C(C)C)C(C)C)C#[O].c1ccccc1
• Title of publication: Reversible dehydrogenation of a primary aryl borane.
• Authors of publication: MacNeil, Connor S.; Hsiang, Shou-Jen; Hayes, Paul G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 82
• Pages of publication: 12323 - 12326
• a: 28.3648 ± 0.0005 Å
• b: 12.213 ± 0.0001 Å
• c: 32.5843 ± 0.0005 Å
• α: 90°
• β: 111.394 ± 0.002°
• γ: 90°
• Cell volume: 10510 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No