Information card for entry 1554888

Structure parameters

• Formula: C3.33 H3 N0.33 O0.33 Se0.33
• Calculated formula: C3.33333 H3 N0.333333 O0.333333 Se0.333333
• Title of publication: Selenocyanobenziodoxolone: a practical electrophilic selenocyanation reagent and its application for solid-state synthesis of α-carbonyl selenocyanates
• Authors of publication: Xiao, Jun-An; Li, Yu-Chun; Cheng, Xiu-Liang; Chen, Wen-Qiang; Cui, Jian-Guo; Huang, Yan-Min; Huang, Jun; Xiao, Qi; Su, Wei; Yang, Hua
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 1967
• a: 5.4632 ± 0.0004 Å
• b: 16.8139 ± 0.0011 Å
• c: 10.7302 ± 0.0007 Å
• α: 90°
• β: 98.574 ± 0.002°
• γ: 90°
• Cell volume: 974.64 ± 0.12 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: 0.0768
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No