Information card for entry 7226179

Structure parameters

• Formula: C6 H8 O3 S
• Calculated formula: C6 H8 O3 S
• SMILES: S=C1O[C@H](C(=O)O[C@H]1C)C
• Title of publication: A Pb2±binding polychelatogen derived from thionated lactide
• Authors of publication: Mangalum, A.; Boadi, F.; Masand, S. A.; Lalancette, R. A.; Pietrangelo, A.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 78
• Pages of publication: 74250
• a: 7.1126 ± 0.0002 Å
• b: 8.151 ± 0.0002 Å
• c: 25.807 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1496.16 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No