Information card for entry 7125735

Structure parameters

• Formula: C17 H15 N3 O2 S
• Calculated formula: C17 H15 N3 O2 S
• SMILES: S1C2=C(C=C(C1=N)C#N)C(=O)Oc1cc(N(CC)CC)ccc21
• Title of publication: Unexpected reaction patterns enable simultaneous differentiation of H₂S, H₂S_n and biothiols.
• Authors of publication: Chen, Wenqiang; Fu, Li; Chen, Chunfei; Xiao, Junan; Li, Wenxiu; Zhang, Liangliang; Xiao, Qi; Huang, Chusheng; Sheng, Jiarong; Song, Xiangzhi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2019
• Journal volume: 55
• Journal issue: 56
• Pages of publication: 8130 - 8133
• a: 7.6379 ± 0.0008 Å
• b: 13.856 ± 0.0015 Å
• c: 15.3484 ± 0.0016 Å
• α: 84.804 ± 0.004°
• β: 85.101 ± 0.004°
• γ: 74.968 ± 0.003°
• Cell volume: 1559.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2052
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No