Information card for entry 7056144

Structure parameters

• Formula: C17 H23 N3 O4 Pd
• Calculated formula: C17 H23 N3 O4 Pd
• SMILES: [Pd]12(OC(=O)C)N(c3cccc4ccc[n]1c34)C(=O)C[N]2(CC)CC.O
• 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: 10.8321 ± 0.0004 Å
• b: 23.7645 ± 0.0008 Å
• c: 6.9558 ± 0.0002 Å
• α: 90°
• β: 103.107 ± 0.002°
• γ: 90°
• Cell volume: 1743.91 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0742
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No