Information card for entry 4068777

Structure parameters

• Formula: C27 H23 I2 N3 Pd
• Calculated formula: C27 H23 I2 N3 Pd
• SMILES: [Pd](I)(I)([n]1ccccc1)c1c(n([n+](c1c1ccccc1)c1ccccc1)C)c1ccccc1
• 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: 9.5081 ± 0.0005 Å
• b: 13.5672 ± 0.0007 Å
• c: 20.1031 ± 0.0011 Å
• α: 90°
• β: 93.298 ± 0.001°
• γ: 90°
• Cell volume: 2589 ± 0.2 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: 0.0461
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No