Information card for entry 4034508

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: 10.0198 ± 0.0003 Å
• b: 40.3929 ± 0.0011 Å
• c: 13.8991 ± 0.0004 Å
• α: 90°
• β: 100.855 ± 0.001°
• γ: 90°
• Cell volume: 5524.7 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections: 0.196
• Weighted residual factors for significantly intense reflections: 0.1941
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9405
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No