Information card for entry 1513078

Structure parameters

• Formula: C12 H22 F6 N Na O9 S2
• Calculated formula: C12 H22 F6 N Na O9 S2
• SMILES: S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F.[Na]1234[O](C)CC[O]1CC[O]2CC[O]3CC[O]4C
• Title of publication: Phase diagrams and solvate structures of binary mixtures of glymes and na salts.
• Authors of publication: Mandai, Toshihiko; Nozawa, Risa; Tsuzuki, Seiji; Yoshida, Kazuki; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 48
• Pages of publication: 15072 - 15085
• a: 8.221 ± 0.003 Å
• b: 9.012 ± 0.003 Å
• c: 15.966 ± 0.005 Å
• α: 80.724 ± 0.01°
• β: 88.677 ± 0.01°
• γ: 68.189 ± 0.009°
• Cell volume: 1083 ± 0.6 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No