Information card for entry 1516576

Structure parameters

• Chemical name: [Rh(Xantphos)(PCy3)][BArF4]
• Formula: C89 H77 B F24 O P3 Rh
• Calculated formula: C89 H77 B F24 O P3 Rh
• SMILES: FC(c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)F.CC1(C)c2cccc3c2[O]2c4c1cccc4[P]([Rh]2([P]3(c1ccccc1)c1ccccc1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(c1ccccc1)c1ccccc1
• Title of publication: Exploring the mechanism of the hydroboration of alkenes by amine‒boranes catalysed by [Rh(xantphos)]+
• Authors of publication: Johnson, Heather C.; Torry-Harris, Rebecca; Ortega, Laura; Theron, Robin; McIndoe, J. Scott; Weller, Andrew S.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 3486
• a: 12.9076 ± 0.0001 Å
• b: 17.803 ± 0.0002 Å
• c: 19.959 ± 0.0003 Å
• α: 87.9991 ± 0.0005°
• β: 74.6948 ± 0.0005°
• γ: 87.0039 ± 0.0006°
• Cell volume: 4416.68 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0857
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.1393
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9426
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No