Information card for entry 4069588

Structure parameters

• Formula: C27 H30 Br N O12 Pd
• Calculated formula: C27 H30 Br N O12 Pd
• SMILES: [Pd]12(Br)[NH](CCc4c(C2(C2(C(=[O]1)OC)C(=C(C(=C2C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)cccc4)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: 9.5423 ± 0.0004 Å
• b: 17.9781 ± 0.0008 Å
• c: 17.2768 ± 0.0008 Å
• α: 90°
• β: 102.774 ± 0.002°
• γ: 90°
• Cell volume: 2890.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.273
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No