Information card for entry 7211623

Structure parameters

• Formula: C42 H52 O10
• Calculated formula: C42 H52 O10
• SMILES: O(c1c2cc(cc1C[C@@]13O[C@@H]1[C@@H](O)[C@H](O)[C@]1(O[C@@H]31)Cc1cc(cc(c1OCCC)C[C@@]13O[C@@H]1[C@@H](O)[C@H](O)[C@]1(O[C@@H]31)C2)C(C)(C)C)C(C)(C)C)CCC.O(c1c2cc(cc1C[C@]13O[C@H]1[C@H](O)[C@@H](O)[C@@]1(O[C@H]31)Cc1cc(cc(c1OCCC)C[C@]13O[C@H]1[C@H](O)[C@@H](O)[C@@]1(O[C@H]31)C2)C(C)(C)C)C(C)(C)C)CCC
• 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: 20.451 ± 0.005 Å
• b: 12.501 ± 0.003 Å
• c: 19.027 ± 0.004 Å
• α: 90°
• β: 125.3 ± 0.02°
• γ: 90°
• Cell volume: 3970 ± 1.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for all reflections: 0.127
• Weighted residual factors for significantly intense reflections: 0.127
• Goodness-of-fit parameter for all reflections: 0.882
• Goodness-of-fit parameter for significantly intense reflections: 0.882
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No