Information card for entry 2012152

Structure parameters

• Formula: C44 H56 O8
• Calculated formula: C44 H56 O8
• SMILES: O(c1c2cc(cc1COCc1c(OC)c(ccc1)COCc1c(OC)c(cc(c1)C(C)(C)C)COCc1c(OC)c(ccc1)COC2)C(C)(C)C)C
• Title of publication: Methoxy-ether and crown-ether derivatives of tetrahomodioxa- and octahomotetraoxacalix[4]arenes
• Authors of publication: Masci, Bernardo; Saccheo, Stefano; Fonsi, Massimiliano; Varrone, Maurizio; Finelli, Marco; Nierlich, Martine; Thuéry, Pierre
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 978 - 981
• a: 23.232 ± 0.0015 Å
• b: 9.0186 ± 0.0003 Å
• c: 19.6065 ± 0.0012 Å
• α: 90°
• β: 108.819 ± 0.002°
• γ: 90°
• Cell volume: 3888.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1171
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes