Information card for entry 7226181

Structure parameters

• Formula: C6 H8 O2 S2
• Calculated formula: C6 H8 O2 S2
• SMILES: S=C1O[C@@H](C(=S)O[C@@H]1C)C.S=C1O[C@H](C(=S)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: 12.8947 ± 0.0002 Å
• b: 8.5141 ± 0.0001 Å
• c: 7.3227 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 803.936 ± 0.019 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0194
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No