Information card for entry 7054579

Structure parameters

• Formula: C52 H36 N4 O12 S4
• Calculated formula: C52 H36 N4 O12 S4
• SMILES: c12Sc3cc(cc(Sc4cc(cc(Sc5cc(cc(Sc(c2OCc2ccccc2)cc(c1)N(=O)=O)c5OCc1ccccc1)N(=O)=O)c4OCc1ccccc1)N(=O)=O)c3OCc1ccccc1)N(=O)=O
• Title of publication: Chiral anion recognition by a ureido-thiacalix[4]arene ligand immobilized in the 1,3-alternate conformation
• Authors of publication: Mačková, Michaela; Mikšátko, Jiří; Budka, Jan; Eigner, Václav; Cuřínová, Petra; Lhoták, Pavel
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 1382
• a: 12.73537 ± 0.00012 Å
• b: 12.73537 ± 0.00012 Å
• c: 28.8831 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4684.54 ± 0.08 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections: 0.1148
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0794
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No