Information card for entry 1516650

Structure parameters

• Formula: C51 H68 O5
• Calculated formula: C51 H68 O5
• SMILES: Oc1c2Cc3cc(cc4c3OCC/C=C/CCOc3c(Cc1cc(c2)C(C)(C)C)cc(cc3Cc1c(c(C4)cc(c1)C(C)(C)C)O)C(C)(C)C)C(C)(C)C.OC
• Title of publication: Main-Chain Calix[4]arene Elastomers by Ring-Opening Metathesis Polymerization
• Authors of publication: Yang, Yong; Swager, Timothy M.
• Journal of publication: Macromolecules
• Year of publication: 2007
• Journal volume: 40
• Journal issue: 21
• Pages of publication: 7437
• a: 12.8482 ± 0.0004 Å
• b: 18.7165 ± 0.0005 Å
• c: 19.2753 ± 0.0006 Å
• α: 90°
• β: 108.773 ± 0.001°
• γ: 90°
• Cell volume: 4388.6 ± 0.2 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: 0.0759
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No