Information card for entry 7243934

Structure parameters

• Formula: C54 H72 O7 S3
• Calculated formula: C54 H72 O7 S3
• Title of publication: Breaking thiacalix[4]arene into pieces – a novel synthetic approach to higher calixarenes bearing mixed (–S–, –CH2–) bridges
• Authors of publication: Kaiser, Lukáš; Landovský, Tomáš; Salvadori, Karolína; Eigner, Václav; Dvořáková, Hana; Lhoták, Pavel
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 58
• Pages of publication: 36934 - 36941
• a: 13.233 ± 0.0003 Å
• b: 14.4941 ± 0.0004 Å
• c: 14.675 ± 0.0004 Å
• α: 71.9424 ± 0.0011°
• β: 82.1907 ± 0.0011°
• γ: 89.1864 ± 0.0012°
• Cell volume: 2650.05 ± 0.12 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.1527
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9751
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No