Information card for entry 4085485

Structure parameters

• Chemical name: [Rh(Xantphos)(SMe)(C6H4(C5H4N))][BArF4]
• Formula: C83 H55 B F24 N O P2 Rh S
• Calculated formula: C83 H55 B F23.9997 N O P2 Rh S
• Title of publication: Rh‒POP Pincer Xantphos Complexes for C‒S and C‒H Activation. Implications for Carbothiolation Catalysis
• Authors of publication: Ren, Peng; Pike, Sebastian D.; Pernik, Indrek; Weller, Andrew S.; Willis, Michael C.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 711
• a: 16.2747 ± 0.0004 Å
• b: 16.9342 ± 0.0004 Å
• c: 16.9604 ± 0.0005 Å
• α: 74.722 ± 0.002°
• β: 80.424 ± 0.002°
• γ: 87.532 ± 0.002°
• Cell volume: 4446.2 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections: 0.2189
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9835
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No