Information card for entry 7053707

Structure parameters

• Common name: parabutanoylcalix(4)arene
• Formula: C44 H48 O8
• Calculated formula: C44 H48 O8
• SMILES: Oc1c2cc(cc1Cc1c(O)c(cc(c1)C(=O)CCC)Cc1c(O)c(cc(c1)C(=O)CCC)Cc1c(O)c(cc(c1)C(=O)CCC)C2)C(=O)CCC
• 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: 9.0322 ± 0.0007 Å
• b: 13.6639 ± 0.0011 Å
• c: 15.2661 ± 0.0012 Å
• α: 86.472 ± 0.001°
• β: 76.962 ± 0.001°
• γ: 86.25 ± 0.001°
• Cell volume: 1829.4 ± 0.3 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: 0.0493
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No