Information card for entry 1565854

Structure parameters

• Formula: C66 H84 O6
• Calculated formula: C66 H84 O6
• Title of publication: Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents
• Authors of publication: Malinska, Maura
• Journal of publication: IUCrJ
• Year of publication: 2022
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 55 - 64
• a: 9.59 ± 0.0006 Å
• b: 18.199 ± 0.007 Å
• c: 18.547 ± 0.008 Å
• α: 114.31 ± 0.04°
• β: 91.36 ± 0.02°
• γ: 91.7 ± 0.02°
• Cell volume: 2946 ± 2 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2318
• Residual factor for significantly intense reflections: 0.1556
• Weighted residual factors for significantly intense reflections: 0.3923
• Weighted residual factors for all reflections included in the refinement: 0.4401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No