Information card for entry 7124455

Structure parameters

• Formula: C16 H16 N2 O7 S
• Calculated formula: C16 H16 N2 O7 S
• Title of publication: Pyridinium 1,4-Zwitterionic Thiolates as a useful Class of Sulfur-containing Synthons: Application to the Synthesis of 2,5-Dihydro-1,4,5-thiadiazepines
• Authors of publication: Cheng, Bin; Li, Yuntong; Wang, Taimin; Zhang, Xinping; Li, Hui; Li, Yun; Zhai, HB
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.1191 ± 0.0007 Å
• b: 26.9873 ± 0.0015 Å
• c: 7.2702 ± 0.0005 Å
• α: 90°
• β: 105.108 ± 0.007°
• γ: 90°
• Cell volume: 1727.4 ± 0.2 ų
• Cell temperature: 292.46 ± 0.1 K
• Ambient diffraction temperature: 292.46 ± 0.1 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: 0.0888
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No