Information card for entry 4116858

Structure parameters

• Formula: C36 H30 O P2 Pd
• Calculated formula: C36 H30 O P2 Pd
• SMILES: [Pd]12([P](Cc3c2c(ccc3)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1occc1
• Title of publication: Thermodynamics and Mechanism of the Reversible Tin-to-Palladium Transmetalation of the Furyl Group
• Authors of publication: W. Donald Cotter; Lauren Barbour; Kristin L. McNamara; Rachel Hechter; Rene J. Lachicotte
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 11016 - 11017
• a: 16.7964 ± 0.0002 Å
• b: 15.6983 ± 0.0002 Å
• c: 22.3627 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5896.48 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for all reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.0701
• Goodness-of-fit parameter for all reflections: 1.128
• Goodness-of-fit parameter for significantly intense reflections: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No