Information card for entry 7159352

Structure parameters

• Formula: C51.88 H70.34 Cl3.47 O12.16 S4
• Calculated formula: C51.882 H70.337 Cl3.472 O12.163 S4
• Title of publication: Stereoselective oxidation of phenoxathiin-based thiacalix[4]arenes - stereomutation of sulfoxide groups.
• Authors of publication: Broftová, N; Landovský, T; Dvořáková, H; Eigner, V.; Krupička, M; Lhoták, P
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 22
• Pages of publication: 4620 - 4630
• a: 12.4947 ± 0.0005 Å
• b: 12.7653 ± 0.0006 Å
• c: 19.6418 ± 0.0008 Å
• α: 92.4959 ± 0.0017°
• β: 90.0704 ± 0.0016°
• γ: 112.64 ± 0.0015°
• Cell volume: 2888.1 ± 0.2 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections: 0.1685
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No