Information card for entry 4122164

Structure parameters

• Formula: C22 H31 O2 P
• Calculated formula: C22 H31 O2 P
• SMILES: P(C(C)(C)C)(c1cc(c(OC)c(c1)C)C)c1cc(c(OC)c(c1)C)C
• Title of publication: Rational design of a second generation catalyst for preparation of allylsilanes using the silyl-heck reaction.
• Authors of publication: McAtee, Jesse R.; Yap, Glenn P. A.; Watson, Donald A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 28
• Pages of publication: 10166 - 10172
• a: 14.117 ± 0.002 Å
• b: 10.1847 ± 0.0014 Å
• c: 14.347 ± 0.002 Å
• α: 90°
• β: 94.131 ± 0.003°
• γ: 90°
• Cell volume: 2057.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No