Information card for entry 7114904

Structure parameters

• Formula: C58 H86 O4
• Calculated formula: C57.86 H85.7 O4
• Title of publication: Self-inclusion and paraffin intercalation of the p-tert-butylcalix[4]arene host: a neutral organic clay mimic
• Authors of publication: Brouwer, Eric B.; Udachin, Kostantin A.; Enright, Gary D.; Ripmeester, John A.; Ooms, Kristopher J.; Halchuk, Peter A.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 6
• Pages of publication: 565
• a: 12.647 ± 0.003 Å
• b: 12.659 ± 0.003 Å
• c: 17.565 ± 0.004 Å
• α: 96.233 ± 0.005°
• β: 100.407 ± 0.005°
• γ: 90.12 ± 0.005°
• Cell volume: 2748.8 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1838
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.1975
• Weighted residual factors for all reflections included in the refinement: 0.2178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No