Information card for entry 7211620

Structure parameters

• Formula: C45 H62 O11
• Calculated formula: C45 H62 O11
• SMILES: Oc1c2cc(cc1C[C@@]13O[C@@H]1C(O)([C@@H]1O[C@@]1(C3O)Cc1cc(cc(c1O)C[C@]13O[C@H]1C(O)([C@H]1O[C@]1(C3O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.OC
• 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: 13.835 ± 0.004 Å
• b: 19.67 ± 0.005 Å
• c: 16.292 ± 0.004 Å
• α: 90°
• β: 99.14 ± 0.02°
• γ: 90°
• Cell volume: 4377 ± 2 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: 0.071
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for all reflections: 0.107
• Weighted residual factors for significantly intense reflections: 0.107
• Goodness-of-fit parameter for all reflections: 0.985
• Goodness-of-fit parameter for significantly intense reflections: 0.985
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No