Information card for entry 1565863

Structure parameters

• Formula: C73 H92 O7
• Calculated formula: C73 H92 O7
• 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: 14.1349 ± 0.0008 Å
• b: 16.1763 ± 0.0011 Å
• c: 17.0355 ± 0.001 Å
• α: 83.979 ± 0.005°
• β: 72.392 ± 0.005°
• γ: 73.292 ± 0.005°
• Cell volume: 3555.3 ± 0.4 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.2133
• Residual factor for significantly intense reflections: 0.1429
• Weighted residual factors for significantly intense reflections: 0.3812
• Weighted residual factors for all reflections included in the refinement: 0.4373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.356
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No