Information card for entry 4349314

Structure parameters

• Formula: C10 H16 F4 O2 S
• Calculated formula: C10 H16 F4 O2 S
• SMILES: S(F)(F)(F)F.O=C1CCCC1.O=C1CCCC1
• Title of publication: Synthesis and Characterization of Adducts between SF₄ and Oxygen Bases: Examples of O···S(IV) Chalcogen Bonding.
• Authors of publication: Goettel, James T.; Gerken, Michael
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 23
• Pages of publication: 12441 - 12450
• a: 8.9081 ± 0.0016 Å
• b: 16.721 ± 0.003 Å
• c: 9.4878 ± 0.0017 Å
• α: 90°
• β: 116.32 ± 0.002°
• γ: 90°
• Cell volume: 1266.7 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No