Information card for entry 4119856

Structure parameters

• Formula: C11 H17 F3 O5 S
• Calculated formula: C11 H17 F3 O5 S
• SMILES: [C]12([O+]3[C@H](CC1)CC[C@@H]3CC2)OC.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: Extreme Oxatriquinanes: Structural Characterization of α-Oxyoxonium Species with Extraordinarily Long Carbon-Oxygen Bonds
• Authors of publication: Gorkem Gunbas; William L. Sheppard; James C. Fettinger; Marilyn M. Olmstead; Mark Mascal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8173 - 8176
• a: 10.6856 ± 0.0016 Å
• b: 9.2801 ± 0.0014 Å
• c: 13.1754 ± 0.0019 Å
• α: 90°
• β: 96.01 ± 0.002°
• γ: 90°
• Cell volume: 1299.3 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.063
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No