Information card for entry 1566927

Structure parameters

• Formula: C12 H13 Na O3 S
• Calculated formula: C12 H13 Na O3 S
• SMILES: S=C([O-])c1c(C(=O)OC(C)(C)C)cccc1.[Na+]
• Title of publication: Lithium achieves sequence selective ring-opening terpolymerisation (ROTERP) of ternary monomer mixtures
• Authors of publication: Plajer, Alex Johannes; Pröhm, Patrick; Rupf, Susanne M.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 5.9833 ± 0.0006 Å
• b: 9.3642 ± 0.001 Å
• c: 11.7461 ± 0.0012 Å
• α: 90.127 ± 0.004°
• β: 101.89 ± 0.004°
• γ: 97.726 ± 0.004°
• Cell volume: 637.85 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No