Information card for entry 4114951

Structure parameters

• Formula: C38 H64 B Br O2 P2 Pd
• Calculated formula: C38 H64 B Br O2 P2 Pd
• Title of publication: Preparation of Benzyne Complexes of Group 10 Metals by Intramolecular Suzuki Coupling of ortho-Metalated Phenylboronic Esters: Molecular Structure of the First Benzyne-Palladium(0) Complex
• Authors of publication: Mikael Retbøll; Alison J. Edwards; A. David Rae; Anthony C. Willis; Martin A. Bennett; Eric Wenger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 8348 - 8360
• a: 8.7037 ± 0.0001 Å
• b: 12.4606 ± 0.0001 Å
• c: 36.1403 ± 0.0004 Å
• α: 90°
• β: 94.6632 ± 0.0005°
• γ: 90°
• Cell volume: 3906.56 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• 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: 0.0844
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections: 2.5846
• Goodness-of-fit parameter for all reflections included in the refinement: 2.2637
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No