Information card for entry 1513057

Structure parameters

• Common name: 1-(2-chloroethyl)piperidinium 5-sulfosalicylicilate
• Formula: C14 H20 Cl N O6 S
• Calculated formula: C14 H20 Cl N O6 S
• SMILES: S(=O)(=O)([O-])c1ccc(c(c1)C(=O)O)O.ClCC[NH+]1CCCCC1
• 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: 13.526 ± 0.002 Å
• b: 15.045 ± 0.002 Å
• c: 16.533 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3364.4 ± 0.9 ų
• Cell temperature: 202 ± 2 K
• Ambient diffraction temperature: 202 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.2123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No