Information card for entry 4026166

Structure parameters

• Formula: C42.5 H48 F6 O8.5 S6
• Calculated formula: C42.5 H47.5 F6 O8.5 S6
• SMILES: S1c2c(O)c(Sc3c(OS(=O)(=O)C(F)(F)F)c(Sc4c(O)c(Sc5c(OS(=O)(=O)C(F)(F)F)c1cc(c5)C(C)(C)C)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C)cc(c2)C(C)(C)C.CO
• Title of publication: Synthesis of Mono- and 1,3-Diaminocalix[4]arenes via Ullmann-Type Amination and Amidation of 1,3-Bistriflate Esters of Calix[4]arenes
• Authors of publication: Yuka Nakamura; Shinya Tanaka; Ryuichi Serizawa; Naoya Morohashi; Tetsutaro Hattori
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2168 - 2179
• a: 20.749 ± 0.004 Å
• b: 20.042 ± 0.004 Å
• c: 11.915 ± 0.002 Å
• α: 90°
• β: 95.042 ± 0.002°
• γ: 90°
• Cell volume: 4935.7 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No