Information card for entry 7205145

Structure parameters

• Formula: C44 H66 O10
• Calculated formula: C44 H57 O10
• SMILES: Oc1c2cc(cc1C[C@]13O[C@]([C@@H](O)C(O)([C@H]1O)C(C)(C)C)(C3)Cc1cc(cc(c1O)C[C@]1(O)CC(O)(C[C@@](O)(C1O)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C
• 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: 16.868 ± 0.003 Å
• b: 12.789 ± 0.003 Å
• c: 20.295 ± 0.004 Å
• α: 90°
• β: 102.33 ± 0.02°
• γ: 90°
• Cell volume: 4277.1 ± 1.5 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: 0.164
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for all reflections: 0.168
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections: 0.86
• Goodness-of-fit parameter for significantly intense reflections: 0.953
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No