Information card for entry 7053703

Structure parameters

• Common name: para-butylcalix(4)arene
• Formula: C44 H56 O4
• Calculated formula: C44 H56 O4
• 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: 10.3228 ± 0.0004 Å
• b: 11.9213 ± 0.0004 Å
• c: 15.8916 ± 0.0006 Å
• α: 71.948 ± 0.002°
• β: 88.95 ± 0.002°
• γ: 74.63 ± 0.002°
• Cell volume: 1788.52 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1102
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No