Information card for entry 7054583

Structure parameters

• Formula: C48 H56 N8 O12 S4
• Calculated formula: C48 H56 N8 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: 28.7209 ± 0.0004 Å
• b: 19.3593 ± 0.0004 Å
• c: 13.9154 ± 0.0004 Å
• α: 90°
• β: 136.11 ± 0.003°
• γ: 90°
• Cell volume: 5364 ± 0.4 ų
• Cell temperature: 120 ± 0.14 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for significantly intense reflections: 2.37
• Goodness-of-fit parameter for all reflections included in the refinement: 2.26
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No