Information card for entry 4119466

Structure parameters

• Chemical name: Tricyclohexylphosphonium hydrido(triphenyl)borate
• Formula: C36 H35 B F15 P
• Calculated formula: C36 H35 B F15 P
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)[BH](c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C1(CCCCC1)[PH+](C1CCCCC1)C1CCCCC1
• Title of publication: The "Catalytic Nitrosyl Effect": NO Bending Boosting the Efficiency of Rhenium Based Alkene Hydrogenations
• Authors of publication: Yanfeng Jiang; Birgitta Schirmer; Olivier Blacque; Thomas Fox; Stefan Grimme; Heinz Berke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4088 - 4102
• a: 28.9512 ± 0.0006 Å
• b: 11.2765 ± 0.0002 Å
• c: 21.8526 ± 0.0005 Å
• α: 90°
• β: 105.104 ± 0.002°
• γ: 90°
• Cell volume: 6887.7 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No