Information card for entry 1554889

Structure parameters

• Formula: C3.43 H4.71 N0.14 O0.43 Se0.14
• Calculated formula: C3.42857 H4.71429 N0.142857 O0.428571 Se0.142857
• 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: 10.1323 ± 0.0006 Å
• b: 7.4394 ± 0.0005 Å
• c: 15.4852 ± 0.001 Å
• α: 90°
• β: 100.787 ± 0.002°
• γ: 90°
• Cell volume: 1146.62 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No