Information card for entry 7102600

Structure parameters

• Common name: TBC4@130Degrees
• Formula: C44 H56 O4
• Calculated formula: C44 H56 O4
• Title of publication: Polymorphism of pure p-tert-butylcalix[4]arene: subtle thermally-induced modifications.
• Authors of publication: Atwood, Jerry L; Barbour, Leonard J; Lloyd, Gareth O; Thallapally, Praveen K
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 8
• Pages of publication: 922 - 923
• a: 12.804 ± 0.003 Å
• b: 26.742 ± 0.005 Å
• c: 12.799 ± 0.003 Å
• α: 90°
• β: 90.13 ± 0.03°
• γ: 90°
• Cell volume: 4382.5 ± 1.5 ų
• Cell temperature: 403 ± 2 K
• Ambient diffraction temperature: 403 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.4833
• Residual factor for significantly intense reflections: 0.2373
• Weighted residual factors for significantly intense reflections: 0.5396
• Weighted residual factors for all reflections included in the refinement: 0.6251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No