Information card for entry 4026168

Structure parameters

• Formula: C60 H76 N2 O6 S6
• Calculated formula: C60 H76 N2 O6 S6
• SMILES: c1(c2cc(cc1Sc1c(NS(=O)(=O)c3ccc(cc3)C)c(Sc3c(c(cc(c3)C(C)(C)C)Sc3c(NS(=O)(=O)c4ccc(cc4)C)c(S2)cc(c3)C(C)(C)C)O)cc(c1)C(C)(C)C)C(C)(C)C)O.C(CC)CCC
• 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: 14.71 ± 0.003 Å
• b: 23.366 ± 0.003 Å
• c: 18.063 ± 0.004 Å
• α: 90°
• β: 106.207 ± 0.002°
• γ: 90°
• Cell volume: 5962 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No