Information card for entry 7158258

Structure parameters

• Formula: C55.3 H71.91 N3.3 O16.6 S5
• Calculated formula: C55.3022 H71.9066 N3.3022 O16.6044 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: 13.12948 ± 0.00015 Å
• b: 14.11541 ± 0.00019 Å
• c: 19.1344 ± 0.0002 Å
• α: 94.9881 ± 0.001°
• β: 105.935 ± 0.001°
• γ: 114.83 ± 0.0012°
• Cell volume: 3010.41 ± 0.08 ų
• Cell temperature: 95 K
• Ambient diffraction temperature: 95 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: 0.0299
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for all reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9678
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No