Information card for entry 7032083

Structure parameters

• Formula: C19 H33 Cl N O P Pd
• Calculated formula: C19 H33 Cl N O P Pd
• SMILES: [Pd]12(Cl)[P](Oc3cccc(C[N]1(C(C)C)C(C)C)c23)(C(C)C)C(C)C
• Title of publication: Design and development of POCN-pincer palladium catalysts for C-H bond arylation of azoles with aryl iodides.
• Authors of publication: Khake, Shrikant M.; Soni, Vineeta; Gonnade, Rajesh G.; Punji, Benudhar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 42
• Pages of publication: 16084 - 16096
• a: 8.2182 ± 0.0002 Å
• b: 12.9877 ± 0.0003 Å
• c: 20.2391 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2160.23 ± 0.09 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No