Information card for entry 1565857

Structure parameters

• Formula: C84 H102 O6
• Calculated formula: C84 H102 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: 13.5391 ± 0.0008 Å
• b: 14.7702 ± 0.0006 Å
• c: 19.045 ± 0.001 Å
• α: 80.68 ± 0.004°
• β: 72.393 ± 0.005°
• γ: 78.191 ± 0.004°
• Cell volume: 3532.8 ± 0.3 ų
• Cell temperature: 100 ± 0.12 K
• Ambient diffraction temperature: 100 ± 0.12 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: 0.0611
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No