Information card for entry 7032084

Structure parameters

• Formula: C21 H37 Cl N O P Pd
• Calculated formula: C21 H37 Cl N O P Pd
• 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: 13.4029 ± 0.0016 Å
• b: 8.1183 ± 0.001 Å
• c: 21.221 ± 0.003 Å
• α: 90°
• β: 103.85 ± 0.008°
• γ: 90°
• Cell volume: 2241.9 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• 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: 0.0672
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No