Information card for entry 7056143

Structure parameters

• Formula: C15 H18 I N3 O Pd
• Calculated formula: C15 H18 I N3 O Pd
• SMILES: [Pd]12(I)N(c3c4[n]1cccc4ccc3)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: 10.5522 ± 0.0012 Å
• b: 11.3163 ± 0.0018 Å
• c: 13.8002 ± 0.0013 Å
• α: 90°
• β: 104.277 ± 0.004°
• γ: 90°
• Cell volume: 1597 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0253
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.0392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No