Information card for entry 1564145

Structure parameters

• Formula: C6 H9 N O2 S2
• Calculated formula: C6 H9 N O2 S2
• SMILES: S1C(=O)NC(C1=O)CCSC
• Title of publication: Seeding Crystals, Harvesting Polypeptides: Preparing Long Chiral-Sequence Controlled Polypeptides by Interlocked Polymerization in Cocrystals (iPiC) of N-Thiocarboxyanhydride (NTA) at Room Temperature
• Authors of publication: Bai, Tianwen; Zhou, Peng; Li, Zixian; Zheng, Botuo; Ling, Jun
• Journal of publication: Macromolecules
• Year of publication: 2021
• a: 12.1451 ± 0.0016 Å
• b: 7.7606 ± 0.0007 Å
• c: 9.2513 ± 0.001 Å
• α: 90°
• β: 101.719 ± 0.011°
• γ: 90°
• Cell volume: 853.79 ± 0.17 ų
• Cell temperature: 170.9 K
• Ambient diffraction temperature: 170.9 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No