Information card for entry 7248940

Structure parameters

• Formula: C115.9 H97.6 N4 O16 S4
• Calculated formula: C115.9 H97.6 N4 O16 S4
• Title of publication: Structural diversity of anthraquinone substituted p-tert-butylthiacalix[4]arene in the partial cone conformation upon external stimuli
• Authors of publication: Losus, Renny Maria; Sitdikov, Ruzal; Stoikov, Ivan; Dobrzańska, Liliana
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 29
• Pages of publication: 3929 - 3936
• a: 15.8232 ± 0.0003 Å
• b: 17.3859 ± 0.0004 Å
• c: 18.8448 ± 0.0004 Å
• α: 98.147 ± 0.002°
• β: 101.223 ± 0.002°
• γ: 100.842 ± 0.002°
• Cell volume: 4908 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• 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: 0.1029
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No