Information card for entry 4037522

Structure parameters

• Common name: 871
• Formula: C33 H21 B F15 N S
• Calculated formula: C33 H21 B F15 N S
• SMILES: c1(c(c2ccccc2s1)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)C1CC1.C[N+](C)(C)C
• 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: 11.7967 ± 0.0003 Å
• b: 15.6496 ± 0.0004 Å
• c: 17.021 ± 0.0004 Å
• α: 90°
• β: 98.243 ± 0.001°
• γ: 90°
• Cell volume: 3109.85 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No