Information card for entry 7101191

Structure parameters

• Formula: C14 H17 F6 N3 O4 S2
• Calculated formula: C14 H17 F6 N3 O4 S2
• SMILES: FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.n1(c[n+](cc1)C)CC.c1ccccc1
• Title of publication: Condensed phase behaviour of ionic liquid‒benzene mixtures: congruent melting of a [emim][NTf2].C6H6 inclusion crystal
• Authors of publication: J.Lachwa; I.Bento; M.T.Duarte; J.N.C.Lopes; L.P.N.Rebelo
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 23
• a: 13.348 ± 0.003 Å
• b: 10.922 ± 0.003 Å
• c: 13.743 ± 0.003 Å
• α: 90°
• β: 96.753 ± 0.003°
• γ: 90°
• Cell volume: 1989.6 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0579
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.8856 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No