Information card for entry 7200974

Structure parameters

• Formula: C11 H23 B F4 S
• Calculated formula: C11 H23 B F4 S
• SMILES: [S+]1(C)[C@@H]([C@H]1C(C)(C)C)C(C)(C)C.[B](F)(F)(F)[F-].[S+]1(C)[C@H]([C@@H]1C(C)(C)C)C(C)(C)C.[B](F)(F)(F)[F-]
• Title of publication: Detection and kinetics of the single-crystal to single-crystal complete transformation of a thiiranium ion into thietanium ion
• Authors of publication: Destro, Riccardo; Ortoleva, Emanuele; Soave, Raffaella; Loconte, Laura; Lo Presti, Leonardo
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 33
• Pages of publication: 7181 - 7188
• a: 13.704 ± 0.004 Å
• b: 11.701 ± 0.006 Å
• c: 18.657 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2992 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2685
• Residual factor for significantly intense reflections: 0.1056
• Weighted residual factors for significantly intense reflections: 0.2148
• Weighted residual factors for all reflections included in the refinement: 0.2896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No