Information card for entry 7124541

Structure parameters

• Formula: C47 H63 N O15 S4
• Calculated formula: C47 H63 N O15 S4
• Title of publication: Regioselective S_NAr reaction of the phenoxathiin-based thiacalixarene as a route to a novel macrocyclic skeleton.
• Authors of publication: Landovský, Tomáš; Eigner, Václav; Babor, Martin; Tichotová, Markéta; Dvořáková, Hana; Lhoták, Pavel
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2019
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 78 - 81
• a: 18.5665 ± 0.0005 Å
• b: 21.0808 ± 0.0006 Å
• c: 13.5866 ± 0.0004 Å
• α: 90°
• β: 103.88 ± 0.0009°
• γ: 90°
• Cell volume: 5162.5 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• 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: 0.039
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0066
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No