Information card for entry 4037523

Structure parameters

• Common name: 843
• Formula: C30 H12 B F15 S
• Calculated formula: C30 H12 B F15 S
• SMILES: [s+]1(C)c(c(c2ccccc12)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)C1CC1
• Title of publication: Mechanistic Studies of Formal Thioboration Reactions of Alkynes.
• Authors of publication: Issaian, Adena; Faizi, Darius J.; Bailey, Johnathan O.; Mayer, Peter; Berionni, Guillaume; Singleton, Daniel A.; Blum, Suzanne A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 15
• Pages of publication: 8165 - 8178
• a: 9.8635 ± 0.0002 Å
• b: 18.7943 ± 0.0005 Å
• c: 14.1422 ± 0.0003 Å
• α: 90°
• β: 92.769 ± 0.001°
• γ: 90°
• Cell volume: 2618.59 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No