Information card for entry 4069587

Structure parameters

• Formula: C32 H32 Br N O12 Pd
• Calculated formula: C32 H32 Br N O12 Pd
• SMILES: [Pd]12(Br)[NH](Cc3c(cccc3)C2(C2(C(=C(C(=C2C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(OC)=[O]1)C(=O)OC)Cc1ccccc1
• 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: 10.7468 ± 0.001 Å
• b: 14.673 ± 0.002 Å
• c: 20.083 ± 0.003 Å
• α: 90°
• β: 92.769 ± 0.01°
• γ: 90°
• Cell volume: 3163.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No