Information card for entry 7248543

Structure parameters

• Formula: C48 H64 Cl2 O12 S4
• Calculated formula: C48 H64 Cl2 O12 S4
• Title of publication: Reactivity of phenoxathiin-based thiacalixarenes towards C-nucleophiles
• Authors of publication: Mamleev, Kamil; Čejka, Jan; Eigner, Václav; Krupička, Martin; Dvořáková, Hana; Lhoták, Pavel
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 13463 - 13473
• a: 21.367 ± 0.0013 Å
• b: 9.5552 ± 0.0006 Å
• c: 25.775 ± 0.0015 Å
• α: 90°
• β: 100.165 ± 0.003°
• γ: 90°
• Cell volume: 5179.8 ± 0.5 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections: 0.2637
• Weighted residual factors for significantly intense reflections: 0.2577
• Weighted residual factors for all reflections included in the refinement: 0.2637
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9993
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No