Information card for entry 4517008

Structure parameters

• Formula: C22 H28 Na O9 S
• Calculated formula: C22 H28 Na O9 S
• SMILES: c12c(OC)cc(CCCO)cc1[C@H](CO2)[C@@H](S([O-])(=O)=O)c1ccc(O)c(c1)OC.[Na+].[O-]S(=O)(=O)[C@@H]([C@H]1c2c(c(cc(c2)CCCO)OC)OC1)c1ccc(O)c(c1)OC.[Na+].OC.O=C(C)C
• Title of publication: Use of Bisulfite Processing To Generate High-β-O-4 Content Water-Soluble Lignosulfonates
• Authors of publication: Miles-Barrett, Daniel M.; Montgomery, James R. D.; Lancefield, Christopher S.; Cordes, David B.; Slawin, Alexandra M. Z.; Lebl, Tomas; Carr, Reuben; Westwood, Nicholas J.
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 1831
• a: 19.0828 ± 0.0012 Å
• b: 11.0641 ± 0.0005 Å
• c: 21.971 ± 0.0011 Å
• α: 90°
• β: 99.81 ± 0.005°
• γ: 90°
• Cell volume: 4571 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No