Information card for entry 2103461

Structure parameters

• Common name: t-butycalix[4]arene:toluene
• Formula: C51 H64 O4
• Calculated formula: C51.5 H64 O4
• Title of publication: A reexamination of the low-temperature crystal structure of the <i>p-tert</i>-butylcalix[4]arene‒toluene inclusion compound. Differences in spatial averaging with Cu and Mo<i>K</i>α radiation
• Authors of publication: Enright, Gary D.; Brouwer, Eric B.; Udachin, Konstantin A.; Ratcliffe, Christopher I.; Ripmeester, John A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: 1032 - 1035
• a: 17.8141 ± 0.0018 Å
• b: 13.89 ± 0.003 Å
• c: 17.806 ± 0.0017 Å
• α: 90°
• β: 89.91 ± 0.03°
• γ: 90°
• Cell volume: 4405.9 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes