Information card for entry 4331029

Structure parameters

• Formula: C54 H45 Cu2 I2 P3
• Calculated formula: C54 H45 Cu2 I2 P3
• SMILES: [I]1[Cu]([I][Cu]1[P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Structural Characterization of New Cu(I) Complexes with the Antithyroid Drug 6-n-Propyl-thiouracil. Study of the Cu(I)-Catalyzed Intermolecular Cycloaddition of Iodonium Ylides toward Benzo[b]furans with Pharmaceutical Implementations
• Authors of publication: K. Paizanos; D. Charalampou; N. Kourkoumelis; D. Kalpogiannaki; L. Hadjiarapoglou; A. Spanopoulou; K. Lazarou; M. J. Manos; A. J. Tasiopoulos; M. Kubicki; S. K. Hadjikakou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12248 - 12259
• a: 10.3675 ± 0.0004 Å
• b: 20.5572 ± 0.0006 Å
• c: 11.7116 ± 0.0004 Å
• α: 90°
• β: 105.64 ± 0.004°
• γ: 90°
• Cell volume: 2403.64 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No