Information card for entry 7100682

Structure parameters

• Common name: potassium 2,2,2-trifluoroethyl sulfate
• Formula: C2 H2 F3 K O4 S
• Calculated formula: C2 H2 F3 K O4 S
• SMILES: [K+].S(=O)(=O)([O-])OCC(F)(F)F
• Title of publication: Ground state structures of sulfate monoesters and sulfamates reveal similar reaction coordinates for sulfuryl and sulfamyl transfer
• Authors of publication: Spencer Williams; Emma Denehy; Jonathan M. White
• Journal of publication: Chemical Communications
• Year of publication: 2006
• a: 11.862 ± 0.003 Å
• b: 7.0333 ± 0.0016 Å
• c: 9.15 ± 0.002 Å
• α: 90°
• β: 107.962 ± 0.004°
• γ: 90°
• Cell volume: 726.1 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No