Information card for entry 7114905

Structure parameters

• Formula: C44 H56 O4
• Calculated formula: C44 H56 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: 9.5878 ± 0.0005 Å
• b: 30.5003 ± 0.0017 Å
• c: 13.5412 ± 0.0008 Å
• α: 90°
• β: 109.852 ± 0.001°
• γ: 90°
• Cell volume: 3724.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0707
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No