Information card for entry 4024164

Structure parameters

• Formula: C46 H62 O4 S4
• Calculated formula: C46 H62 O4 S4
• Title of publication: Partially O-Alkylated Thiacalix[4]arenes: Synthesis, Molecular and Crystal Structures, Conformational Behavior
• Authors of publication: Hana Dvořáková; Jan Lang; Jiří Vlach; Jan Sýkora; Michal Čajan; Michal Himl; Michaela Pojarová; Ivan Stibor; Pavel Lhoták
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 7157 - 7166
• a: 22.8552 ± 0.001 Å
• b: 19.5516 ± 0.001 Å
• c: 22.5968 ± 0.001 Å
• α: 90°
• β: 114.36 ± 0.01°
• γ: 90°
• Cell volume: 9198.5 ± 1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.0922
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0343
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No