Information card for entry 1506437

Structure parameters

• Formula: C39 H24 Cl6 O8 S2
• Calculated formula: C39 H24 Cl6 O8 S2
• SMILES: S1(=O)(=O)c2ccc(cc2)c2ccc(cc2)S(=O)(=O)c2ccc(cc2)Oc2ccc3C(c4c(Oc3c2)cc(cc4)Oc2ccc1cc2)=O.C(Cl)(Cl)Cl.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: 15 ± 0.02 Å
• b: 11.01 ± 0.017 Å
• c: 24.89 ± 0.03 Å
• α: 90°
• β: 106.735 ± 0.01°
• γ: 90°
• Cell volume: 3936 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.2824
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.225
• Weighted residual factors for all reflections included in the refinement: 0.2871
• Goodness-of-fit parameter for all reflections included in the refinement: 0.727
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No