Information card for entry 7132502

Structure parameters

• Formula: C12 H13 N3 Se
• Calculated formula: C12 H13 N3 Se
• SMILES: [Se](c1c(N)nc(nc1C)C)c1ccccc1
• Title of publication: Transition-metal-free four-component reaction of nitriles and disulfides/diselenides.
• Authors of publication: Wang, Hui-Hui; Zhu, Yang-Yun; Chen, Chuan-Li; Huang, Xiao-Bo; Liu, Miao-Chang; Zhou, Yun-Bing; Wu, Hua-Yue
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 7
• Pages of publication: 862 - 865
• a: 10.093 ± 0.003 Å
• b: 11.029 ± 0.002 Å
• c: 12.285 ± 0.003 Å
• α: 102.228 ± 0.007°
• β: 113.956 ± 0.007°
• γ: 91.965 ± 0.007°
• Cell volume: 1210.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No