Information card for entry 4084579

Structure parameters

• Formula: C35 H40 Br Cl2 N3 O2.5 Pd
• Calculated formula: C35 H38 Br Cl2 N3 O2.5 Pd
• SMILES: [Pd]1(C(=Nc2c(cccc2C)C)c2c(c3c(CC[NH2]1)cc(c(c3)OC)OC)cccc2)(Br)C#[N]c1c(cccc1C)C.C(Cl)Cl.O
• Title of publication: Insertion Reactions on Carbopalladated Benzyne: From Eight- to Nine- and Ten-Membered Palladacycles. Applications to the Synthesis of N-Heterocycles
• 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: 22
• Pages of publication: 6420
• a: 14.582 ± 0.009 Å
• b: 27.583 ± 0.017 Å
• c: 35.38 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14230 ± 15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No