Information card for entry 1553468

Structure parameters

• Formula: C14 H15 Cl N2 Pd
• Calculated formula: C14 H15 Cl N2 Pd
• SMILES: c1cccc2c3cccc4c3[Pd](Cl)([n]12)[N](C4)(C)C
• 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: 9.4647 ± 0.0007 Å
• b: 12.7252 ± 0.0009 Å
• c: 11.5908 ± 0.0008 Å
• α: 90°
• β: 108.624 ± 0.001°
• γ: 90°
• Cell volume: 1322.9 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No