Information card for entry 4028974

Structure parameters

• Formula: C65 H80 O5
• Calculated formula: C65 H80 O5
• SMILES: c1(c2cc(cc1C(=C)c1c(c(cc(c1)C(C)(C)C)C(=C)c1c(c(cc(c1)C(C)(C)C)C(=C)c1c(c(cc(c1)C(C)(C)C)C(=C)c1c(c(cc(c1)C(C)(C)C)C2=C)OC)OC)OC)OC)C(C)(C)C)OC
• Title of publication: Calixradialenes: calixarene derivatives with exocyclic double bonds.
• Authors of publication: Poms, David; Itzhak, Norbert; Kuno, Lev; Biali, Silvio E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 2
• Pages of publication: 538 - 545
• a: 18.23 ± 0.001 Å
• b: 17.294 ± 0.001 Å
• c: 18.513 ± 0.001 Å
• α: 90°
• β: 99.26 ± 0.001°
• γ: 90°
• Cell volume: 5760.5 ± 0.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.1024
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No