Information card for entry 4107478

Structure parameters

• Common name: bmc-f-43-1
• Chemical name: bmc-f-43-1
• Formula: C45 H55 B F4 N2 O P2 Pd
• Calculated formula: C45 H55 B F4 N2 O P2 Pd
• SMILES: [Pd]12([P](c3ccccc3)(c3ccccc3)Cc3[n]2c(ccc3)C[P]1(c1ccccc1)c1ccccc1)C[C@H]1N(CC(C1)(C)C)C(=O)C.[B](F)(F)(F)[F-].CCCCC
• Title of publication: Mechanistic Studies of a Palladium-Catalyzed Intramolecular Hydroamination of Unactivated Alkenes: Protonolysis of a Stable Palladium Alkyl Complex Is the Turnover-Limiting Step
• Authors of publication: Brian M. Cochran; Forrest E. Michael
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2786 - 2792
• a: 10.448 ± 0.0003 Å
• b: 12.816 ± 0.0004 Å
• c: 32.848 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4398.4 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2049
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No