Information card for entry 7053705

Structure parameters

• Common name: para-hexanoylcalix(4)arene
• Formula: C52 H64 O8
• Calculated formula: C52 H64 O8
• Title of publication: ?-C?O provides access to the cavity in acyl calix[4]arenes: A comparative study of crystal structures
• Authors of publication: Pojarova, Michaela; Ananchenko, Gennady S.; Udachin, Konstantin A.; Perret, Florent; Coleman, Anthony W.; Ripmeester, John A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 871
• a: 11.611 ± 0.003 Å
• b: 17.372 ± 0.004 Å
• c: 33.165 ± 0.007 Å
• α: 88.536 ± 0.003°
• β: 88.251 ± 0.004°
• γ: 87.077 ± 0.004°
• Cell volume: 6676 ± 3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.1089
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No