Information card for entry 1565716

Structure parameters

• Chemical name: (S)-1,3-Benzothiazol-2-yl-O-phenylthiocarbonate
• Formula: C14 H9 N O2 S2
• Calculated formula: C14 H9 N O2 S2
• SMILES: s1c2ccccc2nc1SC(=O)Oc1ccccc1
• Title of publication: PiPo: random copolymers of C- with N-substituted glycines
• Authors of publication: Wang, Siqi; Chen, Wanli; Ling, Jun
• Journal of publication: Polymer Chemistry
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 383 - 387
• a: 3.8839 ± 0.0015 Å
• b: 15.124 ± 0.005 Å
• c: 21.523 ± 0.009 Å
• α: 90°
• β: 93.662 ± 0.018°
• γ: 90°
• Cell volume: 1261.7 ± 0.8 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No