Information card for entry 7133863

Structure parameters

• Formula: C66 H66 F9 N6 O10.5 Pd3 S1.5
• Calculated formula: C66 H66 F9 N6 O10.5 Pd3 S1.5
• Title of publication: Chelation-assisted and steric-controlled selectivity in the Pd-catalyzed C−H/C−H oxidative coupling of indoles
• Authors of publication: Vijaykumar, Muniyappa; Pradhan, Chandini; Gonnade, Rajesh G.; Punji, Benudhar
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 15.9963 ± 0.0007 Å
• b: 21.8997 ± 0.0012 Å
• c: 20.1858 ± 0.0011 Å
• α: 90°
• β: 90.029 ± 0.002°
• γ: 90°
• Cell volume: 7071.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No