Information card for entry 4079636

Structure parameters

• Formula: C24 H22 Cl3 N2 P Pd
• Calculated formula: C24 H22 Cl3 N2 P Pd
• SMILES: [Pd](Cl)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1[n+](nc(Cl)cc1)CC
• Title of publication: Convenient Synthetic Route to Palladium Complexes of Unconventional N-Heterocyclic Carbenes Derived from Pyridazine and Phthalazine
• Authors of publication: Guo, Tongxun; Dechert, Sebastian; Meyer, Steffen; Meyer, Franc
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 24
• Pages of publication: 8537
• a: 9.6593 ± 0.0009 Å
• b: 10.9025 ± 0.001 Å
• c: 13.1195 ± 0.0012 Å
• α: 114.633 ± 0.006°
• β: 106.394 ± 0.007°
• γ: 89.521 ± 0.007°
• Cell volume: 1195.3 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No