Information card for entry 4069581

Structure parameters

• Formula: C42 H37 Br N O2 P Pd
• Calculated formula: C42 H37 Br N O2 P Pd
• SMILES: [Pd]1(C(=C(c2c(cccc2)C[NH]1Cc1ccccc1)C(=O)OC)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Br
• 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: 9.9354 ± 0.0004 Å
• b: 12.0519 ± 0.0005 Å
• c: 15.1563 ± 0.0006 Å
• α: 91.814 ± 0.002°
• β: 103.419 ± 0.002°
• γ: 91.669 ± 0.002°
• Cell volume: 1763.15 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No