Information card for entry 1506433

Structure parameters

• Formula: C45 H32 O6 S
• Calculated formula: C45 H32 O6 S
• SMILES: S1(=O)(=O)c2ccc(cc2)Oc2ccc(cc2)C(=O)c2ccc(cc2)c2ccc(cc2)C(=O)c2ccc(cc2)Oc2ccc1cc2.c1(ccccc1)C
• Title of publication: Synthesis of Strained Macrocyclic Biaryls for Enthalpy-Driven Ring-Opening Polymerization
• Authors of publication: Colquhoun, Howard M.; Zhu, Zhixue; Dudman, Christopher C.; O'Mahoney, Caroline A.; Williams, David J.; Drew, Michael G. B.
• Journal of publication: Macromolecules
• Year of publication: 2005
• Journal volume: 38
• Journal issue: 25
• Pages of publication: 10413
• a: 11.403 ± 0.002 Å
• b: 18.815 ± 0.003 Å
• c: 17.273 ± 0.003 Å
• α: 90°
• β: 106.63 ± 0.01°
• γ: 90°
• Cell volume: 3550.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0542
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No