Information card for entry 4122000

Structure parameters

• Chemical name: [Rh(XantPhos)(H)(BHNiPr2)(MeCN)][BArF4]
• Formula: C79 H63 B2 F24 N2 O P2 Rh
• Calculated formula: C79 H63 B2 F24 N2 O P2 Rh
• Title of publication: Mechanistic studies of the dehydrocoupling and dehydropolymerization of amine-boranes using a [rh(xantphos)](+) catalyst.
• Authors of publication: Johnson, Heather C.; Leitao, Erin M.; Whittell, George R.; Manners, Ian; Lloyd-Jones, Guy C; Weller, Andrew S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 25
• Pages of publication: 9078 - 9093
• a: 13.8684 ± 0.0001 Å
• b: 14.978 ± 0.0002 Å
• c: 39.1771 ± 0.0003 Å
• α: 90°
• β: 94.9953 ± 0.0008°
• γ: 90°
• Cell volume: 8106.99 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• 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: 0.0516
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections: 0.1093
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9908
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No