Information card for entry 7158257

Structure parameters

• Formula: C59 H71 N O14 S5
• Calculated formula: C59 H71 N O14 S5
• Title of publication: Nucleophile-induced transformation of phenoxathiin-based thiacalixarenes.
• Authors of publication: Landovský, Tomáš; Babor, Martin; Čejka, Jan; Eigner, Václav; Dvořáková, Hana; Krupička, Martin; Lhoták, Pavel
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 37
• Pages of publication: 8075 - 8085
• a: 13.1197 ± 0.0004 Å
• b: 15.7488 ± 0.0005 Å
• c: 16.2572 ± 0.0005 Å
• α: 103.53 ± 0.0009°
• β: 99.6156 ± 0.0009°
• γ: 105.348 ± 0.0009°
• Cell volume: 3054.01 ± 0.17 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0395
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.1041
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9754
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No