Information card for entry 7053709

Structure parameters

• Common name: para-octanoylcalix(4)arene
• Formula: C60 H80 O8
• Calculated formula: C60 H80 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: 21.7615 ± 0.0012 Å
• b: 15.6647 ± 0.0008 Å
• c: 32.8323 ± 0.0016 Å
• α: 90°
• β: 107.905 ± 0.003°
• γ: 90°
• Cell volume: 10650.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1881
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.2921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No