Information card for entry 4331027

Structure parameters

• Formula: C49 H52 Cu I N2 O P2 S
• Calculated formula: C49 H52 Cu I N2 O P2 S
• SMILES: c1(ccc(cc1)C)[P](c1ccc(cc1)C)(c1ccc(cc1)C)[Cu](I)([P](c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C)[S]=C1NC(=CC(=O)N1)CCC
• 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: 11.5843 ± 0.0008 Å
• b: 14.6751 ± 0.001 Å
• c: 15.0047 ± 0.0009 Å
• α: 80.494 ± 0.005°
• β: 82.354 ± 0.005°
• γ: 72.311 ± 0.006°
• Cell volume: 2387.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2311
• Weighted residual factors for all reflections included in the refinement: 0.2437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No