Information card for entry 7248942

Structure parameters

• Formula: C104.74 H84.74 Cl2.22 N4 O16 S4
• Calculated formula: C104.74 H84.74 Cl2.22 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: 14.8576 ± 0.0002 Å
• b: 16.0928 ± 0.0002 Å
• c: 19.4965 ± 0.0003 Å
• α: 93.281 ± 0.001°
• β: 91.735 ± 0.001°
• γ: 96.104 ± 0.001°
• Cell volume: 4624.49 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No