Information card for entry 4347737

Structure parameters

• Formula: C29 H32 Cl N O0.5 P Pd
• Calculated formula: C29 H32 Cl N O0.5 P Pd
• SMILES: [Pd]1(Cl)([NH2]C(CCc2c1cccc2)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O
• 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: 24.6928 ± 0.0011 Å
• b: 10.1025 ± 0.0005 Å
• c: 23.9981 ± 0.0011 Å
• α: 90°
• β: 118.659 ± 0.0014°
• γ: 90°
• Cell volume: 5253.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No