Information card for entry 4106352

Structure parameters

• Formula: C30 H28 B F16 P
• Calculated formula: C30 H28 B F16 P
• SMILES: [PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.Fc1c(F)c(c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)F
• Title of publication: Dihydrogen Activation witht Bu3P/B(C6F5)3: A Chemically Competent Indirect Mechanism via in Situ-Generated p-tBu2P-C6F4-B(C6F5)2
• Authors of publication: Adam J. V. Marwitz; Jason L. Dutton; Lauren G. Mercier; Warren E. Piers
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10026 - 10029
• a: 11.236 ± 0.002 Å
• b: 24.92 ± 0.005 Å
• c: 12.206 ± 0.002 Å
• α: 90°
• β: 117.21 ± 0.03°
• γ: 90°
• Cell volume: 3039.5 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0928
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No