Information card for entry 1505783

Structure parameters

• Formula: C76 H48 O12
• Calculated formula: C76 H48 O12
• SMILES: O=C1c2ccc(cc2)Oc2ccccc2Oc2ccc(cc2)C(=O)c2ccc(cc2)Oc2ccccc2Oc2ccc(cc2)C(=O)c2ccc(Oc3c(Oc4ccc(C(=O)c5ccc(Oc6c(Oc7ccc1cc7)cccc6)cc5)cc4)cccc3)cc2
• Title of publication: Synthesis of a Catechol-Based Poly(ether ether ketone) (“o-PEEK”) by Classical Step-Growth Polymerization and by Entropically Driven Ring-Opening Polymerization of Macrocyclic Oligomers
• Authors of publication: Ben-Haida, Abderrazak; Colquhoun, Howard M.; Hodge, Philip; Williams, David J.
• Journal of publication: Macromolecules
• Year of publication: 2006
• Journal volume: 39
• Journal issue: 19
• Pages of publication: 6467
• a: 24.637 ± 0.005 Å
• b: 14.6342 ± 0.0007 Å
• c: 17.525 ± 0.003 Å
• α: 90°
• β: 114.067 ± 0.014°
• γ: 90°
• Cell volume: 5769.2 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No