Information card for entry 7054581

Structure parameters

• Formula: C36 H20 N4 O12 S4
• Calculated formula: C36 H20 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: 11.2845 ± 0.0012 Å
• b: 18.1827 ± 0.0017 Å
• c: 18.8706 ± 0.0019 Å
• α: 90°
• β: 105.953 ± 0.01°
• γ: 90°
• Cell volume: 3722.8 ± 0.7 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Ambient diffracton pressure: 101 kPa
• 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: 0.1203
• Residual factor for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections: 0.218
• Weighted residual factors for significantly intense reflections: 0.2151
• Weighted residual factors for all reflections included in the refinement: 0.218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9798
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No