Information card for entry 7117657

Structure parameters

• Formula: C34 H11 B F20 S
• Calculated formula: C34 H11 B F20 S
• SMILES: [S+]#Cc1c(cc(cc1C)C)C.Fc1c(c(F)c(F)c(F)c1F)[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
• Title of publication: The molecular and electronic structures of a thioaroyl cation formed by borinium ion-mediated C[double bond, length as m-dash]S double bond cleavage of CS2
• Authors of publication: Yoshiaki Shoji; Naoki Tanaka; Daisuke Hashizume; Takanori Fukushima
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13342
• a: 13.4674 ± 0.0001 Å
• b: 13.8265 ± 0.0001 Å
• c: 17.2405 ± 0.0001 Å
• α: 90°
• β: 94.8693 ± 0.0004°
• γ: 90°
• Cell volume: 3198.72 ± 0.04 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0512
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No