Information card for entry 4125043

Structure parameters

• Formula: C64 H102 Cl2 P2 Pd
• Calculated formula: C64 H102 Cl2 P2 Pd
• SMILES: [Pd]([P](C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)([P](C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(Cl)Cl
• Title of publication: Direct Synthesis of Alkenyl Boronic Esters from Unfunctionalized Alkenes: A Boryl-Heck Reaction.
• Authors of publication: Reid, William B.; Spillane, Jesse J.; Krause, Sarah B.; Watson, Donald A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 17
• Pages of publication: 5539 - 5542
• a: 9.2263 ± 0.0012 Å
• b: 12.2376 ± 0.0016 Å
• c: 15.729 ± 0.002 Å
• α: 67.311 ± 0.002°
• β: 76.135 ± 0.002°
• γ: 84.352 ± 0.002°
• Cell volume: 1590.7 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No