Information card for entry 1505771

Structure parameters

• Formula: C70.5 H84.5 Cl1.5 O4
• Calculated formula: C70.5 H84.5 Cl1.5 O4
• SMILES: c1(c2cc(cc1Cc1c(c(Cc3c(c(Cc4c(c(C2)cc(c4)C(C)(C)C)OCc2ccccc2)cc(c3)C(C)(C)C)OCCCCC#C)cc(c1)C(C)(C)C)OCc1ccccc1)C(C)(C)C)OCCCCC#C.C(Cl)(Cl)Cl
• Title of publication: Main-Chain Calixarene Polymers: Conformational Effects on Polymerization
• Authors of publication: Yang, Yong; Swager, Timothy M.
• Journal of publication: Macromolecules
• Year of publication: 2006
• Journal volume: 39
• Journal issue: 6
• Pages of publication: 2013
• a: 14.411 ± 0.0012 Å
• b: 20.9556 ± 0.0017 Å
• c: 20.7622 ± 0.0017 Å
• α: 90°
• β: 102.285 ± 0.003°
• γ: 90°
• Cell volume: 6126.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0996
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No