Information card for entry 1553472

Structure parameters

• Formula: C23 H17 Cl N O P Pd
• Calculated formula: C23 H17 Cl N O P Pd
• SMILES: [Pd]12(c3c(O[P]1(c1ccccc1)c1ccccc1)cccc3c1[n]2cccc1)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: 9.0641 ± 0.0002 Å
• b: 9.6782 ± 0.0003 Å
• c: 12.7031 ± 0.0004 Å
• α: 91.535 ± 0.003°
• β: 108.207 ± 0.003°
• γ: 112.231 ± 0.003°
• Cell volume: 966.47 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No