Information card for entry 4068778

Structure parameters

• Formula: C21 H28 I2 N3 O0.5 Pd
• Calculated formula: C21 H28 I2 N3 O0.5 Pd
• 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: 18.577 ± 0.002 Å
• b: 9.4289 ± 0.0011 Å
• c: 28.349 ± 0.003 Å
• α: 90°
• β: 99.156 ± 0.002°
• γ: 90°
• Cell volume: 4902.4 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No