Information card for entry 1506434

Structure parameters

• Formula: C39 H22 O6
• Calculated formula: C39 H22 O6
• SMILES: O=C1c2ccc3cc2Oc2c1ccc(Oc1ccc(C(=O)c4ccc(c5ccc(C(=O)c6ccc(O3)cc6)cc5)cc4)cc1)c2
• 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: 10.567 ± 0.003 Å
• b: 15.223 ± 0.004 Å
• c: 20.307 ± 0.007 Å
• α: 99.62 ± 0.03°
• β: 103.81 ± 0.02°
• γ: 107.69 ± 0.02°
• Cell volume: 2919 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1353
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2542
• Weighted residual factors for all reflections included in the refinement: 0.2792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No