Information card for entry 7054582

Structure parameters

• Formula: C44 H52 N4 O12 S4
• Calculated formula: C44 H52 N4 O12 S4
• 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: 12.64786 ± 0.00019 Å
• b: 14.04823 ± 0.00019 Å
• c: 13.3958 ± 0.0002 Å
• α: 90°
• β: 101.233 ± 0.0015°
• γ: 90°
• Cell volume: 2334.57 ± 0.06 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections: 0.1274
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9794
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No