Information card for entry 4122166

Structure parameters

• Formula: C32 H53 N2 P
• Calculated formula: C32 H53 N2 P
• SMILES: P(c1cc(c(N(C)C)c(c1)C(C)C)C(C)C)(c1cc(c(N(C)C)c(c1)C(C)C)C(C)C)C(C)(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: 6.6137 ± 0.001 Å
• b: 18.406 ± 0.003 Å
• c: 26.543 ± 0.004 Å
• α: 90°
• β: 90.626 ± 0.003°
• γ: 90°
• Cell volume: 3230.9 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0877
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No