Information card for entry 4086888

Structure parameters

• Formula: C38 H61 Cl5 N4 O3
• Calculated formula: C38 H61 Cl5 N4 O3
• SMILES: N1C(Cc2c(cccc2)[C@@H]2[C@H](C1=[NH+]C(C)(C)C)C1CC2[C@H]2c3c(cccc3)CC(NC(=[NH+]C(C)(C)C)[C@@H]12)(C)C)(C)C.C(Cl)(Cl)Cl.[Cl-].[Cl-].O.O.O
• 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: 9.5722 ± 0.0008 Å
• b: 14.7572 ± 0.0012 Å
• c: 15.5993 ± 0.0013 Å
• α: 70.643 ± 0.002°
• β: 81.038 ± 0.002°
• γ: 82.093 ± 0.002°
• Cell volume: 2044.8 ± 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: 0.1467
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No