Information card for entry 4069583

Structure parameters

• Formula: C19 H27 Br Cl N Pd
• Calculated formula: C19 H27 Br Cl N Pd
• SMILES: [Pd]123(Br)[NH2]Cc5c([C]2(=[C]3(C(=C1CC)CC)CC)CC)cc(Cl)cc5
• 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: 9.0673 ± 0.0016 Å
• b: 9.845 ± 0.002 Å
• c: 11.943 ± 0.003 Å
• α: 69.795 ± 0.014°
• β: 78.532 ± 0.018°
• γ: 84.997 ± 0.014°
• Cell volume: 980.3 ± 0.4 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: 0.0264
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No