Information card for entry 4022187

Structure parameters

• Formula: C73 H106 O15
• Calculated formula: C73 H106 O15
• SMILES: O(c1c2cc(cc1COCc1c(OCC(=O)OC(C)(C)C)c(Cc3c(OCC(=O)OC(C)(C)C)c(COCc4c(OCC(=O)OC(C)(C)C)c(C2)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C)CC(=O)OC(C)(C)C.O=C(C)C
• Title of publication: Complexation of Quaternary Ammonium Ions by Tetraester Derivatives of [3.1.3.1]Homooxacalixarene in Mobile and in Fixed Conformation
• Authors of publication: Bernardo Masci; Daniela Persiani; Pierre Thuéry
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9784 - 9790
• a: 13.7593 ± 0.0008 Å
• b: 13.9522 ± 0.0011 Å
• c: 20.5857 ± 0.0016 Å
• α: 83.983 ± 0.003°
• β: 89.968 ± 0.004°
• γ: 63.167 ± 0.004°
• Cell volume: 3502.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1374
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.1893
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No