Information card for entry 4034504

Structure parameters

• Formula: C54 H76 O4 S2
• Calculated formula: C54 H76 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: 51.068 ± 0.002 Å
• b: 10.701 ± 0.0004 Å
• c: 20.7984 ± 0.0009 Å
• α: 90°
• β: 109.478 ± 0.0016°
• γ: 90°
• Cell volume: 10715.4 ± 0.8 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0734
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections: 0.1813
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9313
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No