Information card for entry 1506432

Structure parameters

• Formula: C41 H24 Cl2 F6 O4
• Calculated formula: C41 H24 Cl2 F6 O4
• SMILES: Clc1ccc(cc1)C(=O)c1ccc(Oc2ccc(cc2)C(c2ccc(Oc3ccc(C(=O)c4ccc(Cl)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
• 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: 28.15 ± 0.04 Å
• b: 7.284 ± 0.012 Å
• c: 18.04 ± 0.03 Å
• α: 90°
• β: 113.028 ± 0.01°
• γ: 90°
• Cell volume: 3404 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/n 1
• Hall space group symbol: -C 2yac
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2027
• Weighted residual factors for all reflections included in the refinement: 0.2273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No