Information card for entry 7211622

Structure parameters

• Formula: C50 H69 O8.5
• Calculated formula: C50 H68 O8.5
• SMILES: O(c1c2cc(cc1C[C@@]13O[C@@H]1C(O)(OC)[C@@H]1O[C@@]1(C3=O)Cc1cc(cc(c1OCCC)Cc1cc(cc(c1OCCC)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)CCC.O
• 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: 12.599 ± 0.002 Å
• b: 19.118 ± 0.003 Å
• c: 22.586 ± 0.004 Å
• α: 114.97 ± 0.02°
• β: 90.99 ± 0.02°
• γ: 96.25 ± 0.02°
• Cell volume: 4890.3 ± 1.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for all reflections: 0.124
• Weighted residual factors for significantly intense reflections: 0.124
• Goodness-of-fit parameter for all reflections: 0.945
• Goodness-of-fit parameter for significantly intense reflections: 0.945
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No