Information card for entry 7227985

Structure parameters

• Formula: C12 H10 F13 I N2 S
• Calculated formula: C12 H10 F13 I N2 S
• SMILES: [I-].S(c1n(cc[nH+]1)C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• Title of publication: Phase-out-compliant fluorosurfactants: Unique methimazolium derivatives including room temperature ionic liquids
• Authors of publication: Hummel, Michael; Markiewicz, Marta; Stolte, Stefan; Noisternig, Michael Franz; Braun, Doris Elfriede; Gelbrich, Thomas; Griesser, Ulrich J.; Partl, Gabriel Julian; Naier, Benjamin Florian; Wurst, Klaus; Krüger, Biljana; Kopacka, Holger; Laus, Gerhard; Huppertz, Hubert; Schottenberger, Herwig
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 6.4269 ± 0.0003 Å
• b: 8.9443 ± 0.0005 Å
• c: 16.3677 ± 0.0009 Å
• α: 85.57 ± 0.005°
• β: 81.795 ± 0.004°
• γ: 86.766 ± 0.005°
• Cell volume: 927.49 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No