Information card for entry 7100092

Structure parameters

• Common name: Nonamethylene-(R,S)-(±)-bis(3,3,3-trifluorolactate) hexane ether H2O mixed solvate
• Formula: C21 H36 F6 O6
• Calculated formula: C15 H22 F6 O6
• SMILES: C([C@@H](C(=O)OCCCCCCCCCOC(=O)[C@@H](C(F)(F)F)O)O)(F)(F)F
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 15.7479 ± 0.0005 Å
• b: 27.1355 ± 0.001 Å
• c: 5.0309 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2149.84 ± 0.11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No