Information card for entry 4114955

Structure parameters

• Formula: C38 H32 P2 Pd
• Calculated formula: C38 H32 P2 Pd
• SMILES: [Pd]12(c3c(cccc3)c3c2cccc3)[P](c2ccccc2)(c2ccccc2)CC[P]1(c1ccccc1)c1ccccc1
• 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: 11.7245 ± 0.0004 Å
• b: 18.1595 ± 0.0008 Å
• c: 14.7765 ± 0.0006 Å
• α: 90°
• β: 99.223 ± 0.002°
• γ: 90°
• Cell volume: 3105.4 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1119
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections: 2.017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.979
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No