Information card for entry 7116973

Structure parameters

• Formula: C44 H56 O6 S2
• Calculated formula: C44 H56 O6 S2
• Title of publication: 2,14-Dithiacalix[4]arene and its homooxa analogues: synthesis and dynamic NMR study of conformational behaviour
• Authors of publication: Michal Hucko; Hana Dvorakova; Vaclav Eigner; Pavel Lhotak
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7051
• a: 9.2441 ± 0.0003 Å
• b: 9.4374 ± 0.0003 Å
• c: 11.5116 ± 0.0004 Å
• α: 81.533 ± 0.003°
• β: 81.481 ± 0.003°
• γ: 87.419 ± 0.003°
• Cell volume: 982.09 ± 0.06 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9214
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No