Information card for entry 4028975

Structure parameters

• Formula: C80 H81 N O8.5
• Calculated formula: C80 H81 N O8.5
• SMILES: C(#N)C.c1(c2cc(cc1C(=C)c1cc(cc(c1OC)C(=C)c1cc(cc(c1OC)C(=C)c1cc(cc(c1OC)C(=C)c1cc(cc(c1OC)C(=C)c1cc(cc(c1OC)C2=C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)OC.O.O.O
• 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: 15.927 ± 0.001 Å
• b: 19.085 ± 0.001 Å
• c: 24.566 ± 0.002 Å
• α: 90°
• β: 95.843 ± 0.001°
• γ: 90°
• Cell volume: 7428.5 ± 0.9 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• 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: 0.1132
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.2436
• Weighted residual factors for all reflections included in the refinement: 0.256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No