Information card for entry 4086887

Structure parameters

• Formula: C65 H78 Cl2 N6 O Pd2
• Calculated formula: C65 H78 Cl2 N6 O Pd2
• SMILES: [Pd]1(C(=Nc2c(cccc2C)C)[C@H]2[C@@H](c3c(cccc3)CC[NH]1C)[C@H]1C[C@@H]2[C@@H]2c3c(cccc3)CC[NH]([Pd](C(=Nc3c(cccc3C)C)[C@H]12)(Cl)C#[N]c1c(cccc1C)C)C)(Cl)C#[N]c1c(cccc1C)C.CCOCC.[Pd]1(C(=Nc2c(cccc2C)C)[C@@H]2[C@H](c3c(cccc3)CC[NH]1C)[C@@H]1C[C@H]2[C@H]2c3c(cccc3)CC[NH]([Pd](C(=Nc3c(cccc3C)C)[C@@H]12)(Cl)C#[N]c1c(cccc1C)C)C)(Cl)C#[N]c1c(cccc1C)C.CCOCC
• Title of publication: Norbornadiene as a Building Block for the Synthesis of Linked Benzazocinones and Benzazocinium Salts through Tetranuclear Carbopalladated Intermediates
• Authors of publication: García-López, José Antonio; Frutos-Pedreño, Roberto; Bautista, Delia; Saura-Llamas, Isabel; Vicente, José
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 2
• Pages of publication: 372
• a: 19.9213 ± 0.0011 Å
• b: 12.9178 ± 0.0006 Å
• c: 22.6699 ± 0.0012 Å
• α: 90°
• β: 96.9047 ± 0.0017°
• γ: 90°
• Cell volume: 5791.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No