Information card for entry 2008665

Structure parameters

• Chemical name: diisopropyl(2-mercaptoethyl)ammonium chloride
• Formula: C8 H20 Cl N S
• Calculated formula: C8 H20 Cl N S
• SMILES: [Cl-].SCC[NH+](C(C)C)C(C)C
• Title of publication: (2-Hydroxyethyl)diisopropylammonium chloride and its derivatives
• Authors of publication: Mahmoudkhani, Amir Hossein; Langer, Vratislav
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1163 - 1167
• a: 25.091 ± 0.0006 Å
• b: 6.7447 ± 0.0002 Å
• c: 13.3049 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2251.61 ± 0.09 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No