Information card for entry 4516806

Structure parameters

• Formula: C13 H13 N O4 S
• Calculated formula: C13 H13 N O4 S
• Title of publication: Interfacial Ring-Opening Polymerization of Amino-Acid-Derived N-Thiocarboxyanhydrides Toward Well-Defined Polypeptides
• Authors of publication: Cao, Jinbao; Siefker, David; Chan, Brandon A.; Yu, Tianyi; Lu, Lu; Saputra, Mirza A.; Fronczek, Frank R.; Xie, Weiwei; Zhang, Donghui
• Journal of publication: ACS Macro Letters
• Year of publication: 2017
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 836
• a: 13.6224 ± 0.0007 Å
• b: 9.1977 ± 0.0004 Å
• c: 10.4122 ± 0.0005 Å
• α: 90°
• β: 93.725 ± 0.002°
• γ: 90°
• Cell volume: 1301.84 ± 0.11 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.051
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No