Information card for entry 4024801

Structure parameters

• Formula: C14 H14 Pd
• Calculated formula: C14 H14 Pd
• SMILES: [Pd]123456([cH]7[cH]1[cH]2[cH]3[cH]47)C[CH]5=[CH]6c1ccccc1
• Title of publication: A Superior Precursor for Palladium(0)-Based Cross-Coupling and Other Catalytic Reactions
• Authors of publication: Danielle M. Norton; Emily A. Mitchell; Nerine R. Botros; Philip G. Jessop; Michael C. Baird
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6674 - 6680
• a: 9.8908 ± 0.0003 Å
• b: 12.4381 ± 0.0003 Å
• c: 18.2355 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2243.38 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• 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: 0.0296
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No