Information card for entry 4078511

Structure parameters

• Formula: C40 H58 N2 O10 Pd4
• Calculated formula: C40 H58 N2 O10 Pd4
• SMILES: c12c([c]34[cH](n2C)[Pd]254[O]=C(O[Pd]4([c]67[cH](n(c8c7cccc8)C)[Pd]76([O]=C(O[Pd]3([O]2C)[O]=C(O7)C(C)(C)C)C(C)(C)C)[O]4C)[O]=C(O5)C(C)(C)C)C(C)(C)C)cccc1
• Title of publication: Mechanistic Insight into the Regioselective Palladation of Indole Derivatives: Tetranuclear Indolyl Palladacycles with High C2–Pd or C3–Pd Bond Selectivity
• Authors of publication: Li, Yang; Wang, Wen-Hua; He, Ke-Han; Shi, Zhang-Jie
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4397
• a: 12.8613 ± 0.0016 Å
• b: 9.988 ± 0.0013 Å
• c: 18.081 ± 0.002 Å
• α: 90°
• β: 100.668 ± 0.002°
• γ: 90°
• Cell volume: 2282.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2062
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.2782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No