Information card for entry 4068776

Structure parameters

• Formula: C17 H19 I2 N3 Pd
• Calculated formula: C17 H19 I2 N3 Pd
• SMILES: [Pd](I)(I)([n]1ccccc1)c1c(n([n+](c1C)c1ccccc1)C)C
• Title of publication: Palladium(II) Pyrazolin-4-ylidenes: Substituent Effects on the Formation and Catalytic Activity of Pyrazole-Based Remote NHC Complexes
• Authors of publication: Han, Yuan; Lee, Li Juan; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 9
• Pages of publication: 2778
• a: 11.3735 ± 0.0014 Å
• b: 8.5316 ± 0.0011 Å
• c: 20.507 ± 0.003 Å
• α: 90°
• β: 97.151 ± 0.003°
• γ: 90°
• Cell volume: 1974.4 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No