Information card for entry 4081364

Structure parameters

• Formula: C14 H22 F3 N3 O4 Pd S
• Calculated formula: C14 H22 F3 N3 O4 Pd S
• SMILES: [Pd]12(c3c(C(=[O]1)N)cccc3)[N](C)(C)CC[N]2(C)C.S(=O)(=O)([O-])C(F)(F)F
• 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: 11.60504 ± 0.00008 Å
• b: 11.60504 ± 0.00008 Å
• c: 24.7296 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2884.3 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0145
• Residual factor for significantly intense reflections: 0.0144
• Weighted residual factors for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No