Information card for entry 7123622

Structure parameters

• Formula: C22 H23 N5 O4 S
• Calculated formula: C22 H23 N5 O4 S
• Title of publication: Unexpected reaction patterns enable simultaneous differentiation of H2S, H2Sn and biothiols
• Authors of publication: Chen, Wenqiang; Fu, Li; Chen, Chunfei; Xiao, Jun-An; Li, Wenxiu; Zhang, Liangliang; Xiao, Qi; Huang, Chusheng; Sheng, Jiarong; Song, Xiangzhi
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 5.2305 ± 0.0002 Å
• b: 19.0645 ± 0.0008 Å
• c: 21.8678 ± 0.0009 Å
• α: 90°
• β: 92.665 ± 0.001°
• γ: 90°
• Cell volume: 2178.23 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1548
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.2065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No