Information card for entry 1506435

Structure parameters

• Formula: C37 H25 Cl3 O8 S3
• Calculated formula: C37 H25 Cl3 O8 S3
• SMILES: S1(=O)(=O)c2ccc(cc2)Oc2ccc(cc2)S(=O)(=O)c2ccc(cc2)c2ccc(S(=O)(=O)c3ccc(Oc4ccc1cc4)cc3)cc2.C(Cl)(Cl)Cl
• 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: 11.205 ± 0.014 Å
• b: 12.963 ± 0.014 Å
• c: 13.453 ± 0.014 Å
• α: 106.622 ± 0.01°
• β: 95.431 ± 0.01°
• γ: 99.434 ± 0.01°
• Cell volume: 1826 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.222
• Weighted residual factors for all reflections included in the refinement: 0.2423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No