Information card for entry 1513058

Structure parameters

• Common name: 1-(3-chlorpropyl)piperidinium 5-sulfosalicylicilate
• Formula: C15 H22 Cl N O6 S
• Calculated formula: C15 H22 Cl N O6 S
• SMILES: S(=O)(=O)(c1cc(c(O)cc1)C(=O)O)[O-].ClCCC[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: 8.598 ± 0.003 Å
• b: 13.739 ± 0.005 Å
• c: 14.788 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1746.9 ± 1.1 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No