Information card for entry 7113295

Structure parameters

• Formula: C42 H32 O4 S4
• Calculated formula: C42 H32 O4 S4
• SMILES: C12(SCCS2)c2ccc(cc2)Oc2ccc(cc2)Oc2ccc(C3(c4ccc(cc4)Oc4ccc(cc4)Oc4ccc1cc4)SCCS3)cc2
• Title of publication: Dithioacetalisation of PEEK: a general technique for the solubilisation and characterisation of semi-crystalline aromatic polyketones
• Authors of publication: Colquhoun, Howard M.; Paoloni, Francois P. V.; Drew, Michael G. B.; Hodge, Philip
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 32
• Pages of publication: 3365 - 3367
• a: 34.218 ± 0.006 Å
• b: 11.2574 ± 0.0019 Å
• c: 8.8953 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3426.5 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2002
• Residual factor for significantly intense reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.2383
• Weighted residual factors for all reflections included in the refinement: 0.2881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7102083
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No