Information card for entry 1553469

Structure parameters

• Formula: C16 H19 Cl N2 Pd
• Calculated formula: C16 H19 Cl N2 Pd
• SMILES: [Pd]12(c3c(c4[n]1cccc4)cccc3C[N]2(CC)CC)Cl
• Title of publication: Synthesis of unsymmetrical NCN′ and PCN pincer palladacycles and their catalytic evaluation compared with a related SCN pincer palladacycle
• Authors of publication: Roffe, Gavin W.; Tizzard, Graham J.; Coles, Simon J.; Cox, Hazel; Spencer, John
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 957
• a: 9.6575 ± 0.0007 Å
• b: 11.675 ± 0.0008 Å
• c: 26.2578 ± 0.0018 Å
• α: 90°
• β: 92.079 ± 0.001°
• γ: 90°
• Cell volume: 2958.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0257
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No