Information card for entry 4034507

Structure parameters

• Formula: C58 H84 O4 S2
• Calculated formula: C58 H84 O4 S2
• Title of publication: Chemistry of 2,14-Dithiacalix[4]arene: Alkylation and Conformational Behavior of Peralkylated Products.
• Authors of publication: Kortus, Daniel; Mikšátko, Jiří; Kundrát, Ondřej; Babor, Martin; Eigner, Václav; Dvořáková, Hana; Lhoták, Pavel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11572 - 11580
• a: 13.8672 ± 0.0004 Å
• b: 13.8672 ± 0.0004 Å
• c: 24.9165 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4149.5 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for all reflections: 0.211
• Weighted residual factors for significantly intense reflections: 0.2005
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0303
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No