Information card for entry 4081370

Structure parameters

• Formula: C21 H31 Cl2 N3 O5 Pd
• Calculated formula: C21 H31 Cl2 N3 O5 Pd
• SMILES: [Pd]12(C(c3c(n(c(=O)c4c3cccc4)C)O2)(C(=O)OC)OC)[N](C)(C)CC[N]1(C)C.C(Cl)Cl
• Title of publication: Reactivity of Ortho-Palladated Benzamides toward CO, Isocyanides, and Alkynes. Synthesis of Functionalized Isoindolin-1-ones and 4,5-Disubstituted Benzo[c]azepine-1,3-diones
• Authors of publication: Frutos-Pedre Roberto; González-Herrero, Pablo; Vicente, José; Jones, Peter G.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 16
• Pages of publication: 4664
• a: 18.1799 ± 0.0002 Å
• b: 8.36643 ± 0.0001 Å
• c: 15.776 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2399.54 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0186
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No