Information card for entry 7211621

Structure parameters

• Formula: C51 H72 O12
• Calculated formula: C51.003 H72.009 O12
• Title of publication: Solid-state assembly of oxyfunctionalized calix[4]arene derivatives
• Authors of publication: Gaeta, Carmine; Troisi, Francesco; Gavuzzo, Enrico; Camalli, Mercedes; Campi, Gaetano; Neri, Placido
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 880
• a: 16.099 ± 0.005 Å
• b: 18.769 ± 0.007 Å
• c: 16.86 ± 0.006 Å
• α: 90°
• β: 91.67 ± 0.03°
• γ: 90°
• Cell volume: 5092 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.095
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for all reflections: 0.148
• Weighted residual factors for significantly intense reflections: 0.148
• Goodness-of-fit parameter for all reflections: 0.865
• Goodness-of-fit parameter for significantly intense reflections: 0.865
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No