Information card for entry 4082540

Structure parameters

• Formula: C25.5 H29.5 Cl2.5 N2 Pd
• Calculated formula: C25.5 H29.5 Cl2.5 N2 Pd
• SMILES: [Pd]1(/C(=C(c2c(cccc2)CC([NH2]1)(C)C)/C)c1ccccc1)(Cl)[n]1ccc(cc1)C.C(Cl)(Cl)Cl
• Title of publication: Reactivity toward Neutral N- and P-Donor Ligands of Eight-Membered Palladacycles Arising from Monoinsertion of Alkynes into the Pd‒C Bond of Orthopalladated Homoveratrylamine and Phentermine. A New Example of the Transphobia Effect
• Authors of publication: Oliva-Madrid, María-José; García-López, José-Antonio; Saura-Llamas, Isabel; Bautista, Delia; Vicente, José
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 33
• a: 10.6072 ± 0.0008 Å
• b: 10.7085 ± 0.0008 Å
• c: 22.0851 ± 0.0017 Å
• α: 101.848 ± 0.002°
• β: 94.469 ± 0.002°
• γ: 92.854 ± 0.002°
• Cell volume: 2442.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No