Information card for entry 2012100

Structure parameters

• Formula: C34 H36 O6
• Calculated formula: C34 H36 O6
• SMILES: Oc1c2cc(cc1COCc1c(O)c(cc(c1)C)Cc1c(O)c(cc(c1)C)COCc1c(O)c(cc(c1)C)C2)C
• Title of publication: <i>p</i>-Methyltetrahomodioxacalix[4]arene
• Authors of publication: Thuéry, Pierre; Nierlich, Martine; Vicens, Jacques; Masci, Bernardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 833 - 834
• a: 12.4311 ± 0.0014 Å
• b: 8.4379 ± 0.0005 Å
• c: 26.5719 ± 0.0018 Å
• α: 90°
• β: 100.115 ± 0.004°
• γ: 90°
• Cell volume: 2743.9 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1579
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes