Information card for entry 4081366

Structure parameters

• Formula: C23 H30 F3 N3 O4 Pd S
• Calculated formula: C23 H30 F3 N3 O4 Pd S
• SMILES: [Pd]12(C(=C(c3c(cccc3)C(=[O]1)N)C)c1ccccc1)[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: 28.1406 ± 0.0008 Å
• b: 9.4389 ± 0.0003 Å
• c: 19.7762 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5252.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No