Information card for entry 7150697

Structure parameters

• Formula: C42 H44 I N O6
• Calculated formula: C42 H44 I N O6
• SMILES: c12c3cccc1Cc1c4c(ccc1)Cc1c(c(ccc1)Cc1c(c(ccc1)C3)OCCOCCO2)OCCOCCO4.C[n+]1ccccc1.[I-]
• Title of publication: Monotopic and heteroditopic calix[4]arene receptors as hosts for pyridinium and viologen ion pairs: a solution and solid-state study
• Authors of publication: Pescatori, Luca; Arduini, Arturo; Pochini, Andrea; Secchi, Andrea; Massera, Chiara; Ugozzoli, Franco
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 18
• Pages of publication: 3698 - 3708
• a: 18.564 ± 0.001 Å
• b: 18.564 ± 0.001 Å
• c: 10.127 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3022.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No