Information card for entry 1553470

Structure parameters

• Formula: C16 H17 Cl N2 O Pd
• Calculated formula: C16 H17 Cl N2 O Pd
• SMILES: [Pd]12(c3c(c4[n]1cccc4)cccc3C[N]12CCOCC1)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: 6.9704 ± 0.0005 Å
• b: 17.1706 ± 0.0011 Å
• c: 12.2014 ± 0.0009 Å
• α: 90°
• β: 97.943 ± 0.002°
• γ: 90°
• Cell volume: 1446.33 ± 0.18 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No