Information card for entry 1513059

Structure parameters

• Common name: 1-(2-chloroethyl)pyrrolidinium 5-sulfosalicylicilate
• Formula: C13 H18 Cl N O6 S
• Calculated formula: C13 H18 Cl N O6 S
• SMILES: S(=O)(=O)([O-])c1cc(c(O)cc1)C(=O)O.ClCC[NH+]1CCCC1
• Title of publication: Factors stabilizing the gas-phase ionic species of crystals of organic salts – Experimental and theoretical study
• Authors of publication: Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: Journal of Molecular Structure
• Year of publication: 2013
• Journal volume: 1036
• Pages of publication: 226
• a: 8.644 ± 0.002 Å
• b: 9.085 ± 0.003 Å
• c: 11.673 ± 0.004 Å
• α: 104.782 ± 0.008°
• β: 104.882 ± 0.009°
• γ: 105.085 ± 0.008°
• Cell volume: 802.9 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2578
• Weighted residual factors for all reflections included in the refinement: 0.2666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.547
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No