Information card for entry 1565858

Structure parameters

• Formula: C69 H90 Cl6 O6
• Calculated formula: C69 H90 Cl6 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: 17.8792 ± 0.001 Å
• b: 19.6559 ± 0.0015 Å
• c: 18.9669 ± 0.001 Å
• α: 90°
• β: 96.732 ± 0.005°
• γ: 90°
• Cell volume: 6619.6 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1896
• Residual factor for significantly intense reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.29
• Weighted residual factors for all reflections included in the refinement: 0.3347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No