Information card for entry 2200805

Structure parameters

• Formula: C31 H32 N4 O6 Pd2
• Calculated formula: C31 H32 N4 O6 Pd2
• SMILES: [Pd]12(OC(=CC(=[O]1)C)C)[n]1[n](C[n]3[n]4[Pd]5(c6ccc(cc6c4cc23)OC)OC(C)=CC(=[O]5)C)ccc1c1cccc(OC)c1
• Title of publication: Double cyclometallation of bis[3-(3-methoxyphenyl)pyrazol-1-yl]methane in a bis[(acetylacetonato)palladium(II)] complex
• Authors of publication: Olga Juanes; Juan-Carlos Rodriguez-Ubis; César J. Pastor
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: m576 - m577
• a: 14.3726 ± 0.0007 Å
• b: 14.6998 ± 0.0011 Å
• c: 15.9304 ± 0.0009 Å
• α: 90°
• β: 115.156 ± 0.004°
• γ: 90°
• Cell volume: 3046.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes