Information card for entry 7124542

Structure parameters

• Formula: C45 H58 O13.08 S4
• Calculated formula: C45 H58.081 O13.081 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: 39.4032 ± 0.0008 Å
• b: 10.2963 ± 0.0002 Å
• c: 23.4609 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9518.3 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9984
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No