Information card for entry 1505051

Structure parameters

• Formula: C9 H18 N2 O3 S
• Calculated formula: C9 H18 N2 O3 S
• SMILES: S(=O)(=O)([O-])C.n1(c[n+](CCCC)cc1)C
• Title of publication: Ions at the Surface of a Room-Temperature Ionic Liquid
• Authors of publication: Santos, C.S.; Rivera-Rubero, S.; Dibrov, S.; Baldelli, S.
• Journal of publication: Journal of Physical Chemistry C
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 21
• Pages of publication: 7682
• a: 7.9343 ± 0.0012 Å
• b: 8.4797 ± 0.0013 Å
• c: 10.2782 ± 0.0015 Å
• α: 103.404 ± 0.003°
• β: 99.567 ± 0.003°
• γ: 111.62 ± 0.003°
• Cell volume: 600.67 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No