Information card for entry 4069582

Structure parameters

• Formula: C30 H33 Br N2 O2 Pd
• Calculated formula: C30 H33 Br N2 O2 Pd
• SMILES: [Pd]1(C(=C(c2c(cccc2)C[NH]1Cc1ccccc1)C(=O)OCC)c1ccccc1)(Br)C#[N]C(C)(C)C
• Title of publication: Insertion of One, Two, and Three Molecules of Alkyne into the Pd−C Bond of Ortho-palladated Primary and Secondary Arylalkylamines
• Authors of publication: Vicente, José; Saura-Llamas, Isabel; Turpín, Juana; Bautista, Delia; de Arellano, Carmen Ramírez; Jones, Peter G.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 14
• Pages of publication: 4175
• a: 9.282 ± 0.0004 Å
• b: 11.3665 ± 0.0005 Å
• c: 14.9421 ± 0.0007 Å
• α: 89.506 ± 0.002°
• β: 78.929 ± 0.002°
• γ: 70.892 ± 0.002°
• Cell volume: 1459.37 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No