Information card for entry 1565856

Structure parameters

• Formula: C68 H88 Cl4 O6
• Calculated formula: C68 H88 Cl4 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: 12.261 ± 0.0007 Å
• b: 17.2425 ± 0.0011 Å
• c: 17.417 ± 0.0012 Å
• α: 118.625 ± 0.007°
• β: 92.647 ± 0.005°
• γ: 98.062 ± 0.005°
• Cell volume: 3172.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No