Information card for entry 7056145

Structure parameters

• Formula: C15 H18 Cl N3 O Pd
• Calculated formula: C15 H18 Cl N3 O Pd
• SMILES: [Pd]12(Cl)N(c3cccc4ccc[n]1c34)C(=O)C[N]2(CC)CC
• Title of publication: Development of (quinolinyl)amido-based pincer palladium complexes: a robust and phosphine-free catalyst system for C‒H arylation of benzothiazoles
• Authors of publication: Pandiri, Hanumanprasad; Soni, Vineeta; Gonnade, Rajesh G.; Punji, Benudhar
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 9
• Pages of publication: 3543
• a: 14.7945 ± 0.0006 Å
• b: 13.148 ± 0.0005 Å
• c: 16.0956 ± 0.0007 Å
• α: 90°
• β: 102.202 ± 0.002°
• γ: 90°
• Cell volume: 3060.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0187
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.0423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No