Information card for entry 2012150

Structure parameters

• Formula: C50 H68 O6
• Calculated formula: C50 H68 O6
• SMILES: O(c1c2cc(cc1Cc1c(OC)c(cc(c1)C(C)(C)C)Cc1c(OC)c(cc(c1)C(C)(C)C)COCc1c(OC)c(cc(c1)C(C)(C)C)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: 11.3148 ± 0.0008 Å
• b: 14.2488 ± 0.0005 Å
• c: 15.3512 ± 0.0011 Å
• α: 84.28 ± 0.004°
• β: 69.132 ± 0.002°
• γ: 79.683 ± 0.004°
• Cell volume: 2273.5 ± 0.2 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: 0.1069
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes