Information card for entry 4069589

Structure parameters

• Formula: C52 H62 Br2 N2 Pd
• Calculated formula: C52 H62 Br2 N2 Pd
• SMILES: [NH](Cc1c(cccc1)C(=C)C1(C(=C(C)C(=C1C)C)C)C)([Pd](Br)([NH](Cc1c(cccc1)C(=C)C1(C(=C(C(=C1C)C)C)C)C)Cc1ccccc1)Br)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: 23.944 ± 0.003 Å
• b: 10.0822 ± 0.0011 Å
• c: 21.529 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5197.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1299
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No