Information card for entry 1516651

Structure parameters

• Formula: C86.5 H118 O4
• Calculated formula: C86.5 H118 O4
• SMILES: O1c2c3cc(cc2Cc2c(OC)c(cc(c2)C24CC5CC(C2)CC(C4)C5)Cc2c(OCCCCCC1)c(cc(c2)C12CC4CC(C1)CC(C2)C4)Cc1c(OC)c(C3)cc(c1)C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3.CCCCCCC.CCCCCCC
• 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: 14.9565 ± 0.0008 Å
• b: 15.7696 ± 0.0009 Å
• c: 17.7243 ± 0.001 Å
• α: 82.483 ± 0.002°
• β: 88.559 ± 0.002°
• γ: 65.016 ± 0.001°
• Cell volume: 3754.6 ± 0.4 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: 0.1019
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.2027
• Weighted residual factors for all reflections included in the refinement: 0.2306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No