Information card for entry 1506436

Structure parameters

• Formula: C39 H30 O8 S3
• Calculated formula: C39 H30 O8 S3
• SMILES: S1(=O)(=O)c2ccc(cc2)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)c2ccc(cc2)S(=O)(=O)c2ccc(cc2)c2ccc1cc2.C(O)(C)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: 11.092 ± 0.015 Å
• b: 23.35 ± 0.03 Å
• c: 13.887 ± 0.015 Å
• α: 90°
• β: 107.061 ± 0.01°
• γ: 90°
• Cell volume: 3438 ± 7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2421
• Residual factor for significantly intense reflections: 0.1115
• Weighted residual factors for significantly intense reflections: 0.3123
• Weighted residual factors for all reflections included in the refinement: 0.3994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No