Information card for entry 4347736

Structure parameters

• Formula: C28 H29 Cl N P Pd
• Calculated formula: C28 H28.817 Cl N P Pd
• Title of publication: C-H Activation in Primary 3-Phenylpropylamines: Synthesis of Seven-Membered Palladacycles through Orthometalation. Stoichiometric Preparation of Benzazepinones and Catalytic Synthesis of Ureas.
• Authors of publication: Frutos-Pedreño, Roberto; García-Sánchez, Eva; Oliva-Madrid, María José; Bautista, Delia; Martínez-Viviente, Eloísa; Saura-Llamas, Isabel; Vicente, José
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 5520 - 5533
• a: 9.547 ± 0.003 Å
• b: 12.747 ± 0.004 Å
• c: 22.341 ± 0.006 Å
• α: 85.171 ± 0.007°
• β: 79.073 ± 0.004°
• γ: 74.511 ± 0.004°
• Cell volume: 2570.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No