Information card for entry 7205143

Structure parameters

• Formula: C54 H82 O10
• Calculated formula: C54 H78 O10
• SMILES: O(c1c2cc(cc1Cc1cc(cc(c1OCCC)Cc1cc(cc(c1OCCC)C[C@@]13O[C@@]([C@H](O)C(O)([C@@H]1O)C(C)(C)C)(C3)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)CCC.OC.O.O
• Title of publication: Solid-state assembly of calixcyclitol derivatives
• Authors of publication: Gaeta, Carmine; Troisi, Francesco; Spagna, Riccardo; Camalli, Mercedes; Campi, Gaetano; Neri, Placido
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 467
• a: 12.475 ± 0.002 Å
• b: 19.304 ± 0.003 Å
• c: 46.775 ± 0.005 Å
• α: 90°
• β: 94.83 ± 0.03°
• γ: 90°
• Cell volume: 11224 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for all reflections: 0.139
• Weighted residual factors for significantly intense reflections: 0.139
• Goodness-of-fit parameter for all reflections: 0.952
• Goodness-of-fit parameter for significantly intense reflections: 0.952
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No