Information card for entry 2244001

Structure parameters

• Chemical name: (<i>S</i>)-<i>N</i>-Methyl-1-phenylethan-1-aminium chloride
• Formula: C9 H14 Cl N
• Calculated formula: C9 H14 Cl N
• SMILES: [Cl-].[NH2+]([C@@H](C)c1ccccc1)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of (<i>S</i>)-<i>N</i>-methyl-1-phenylethan-1-aminium chloride
• Authors of publication: Kirchhoff, Jan-Lukas; Brieger, Lukas; Strohmann, Carsten
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 6.7723 ± 0.0006 Å
• b: 7.1806 ± 0.0005 Å
• c: 20.542 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 998.94 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0114
• Residual factor for significantly intense reflections: 0.011
• Weighted residual factors for significantly intense reflections: 0.0242
• Weighted residual factors for all reflections included in the refinement: 0.0244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1409
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No