Information card for entry 2219825

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Dimethyl-<i>N</i>-propylpropan-1-aminium chloride monohydrate
• Formula: C8 H22 Cl N O
• Calculated formula: C8 H22 Cl N O
• SMILES: [Cl-].[N+](CCC)(C)(C)CCC.O
• Title of publication: <i>N</i>,<i>N</i>-Dimethyl-<i>N</i>-propylpropan-1-aminium chloride monohydrate
• Authors of publication: Kärnä, Minna; Lahtinen, Manu; Valkonen, Jussi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2100
• a: 7.987 ± 0.0016 Å
• b: 9.421 ± 0.0019 Å
• c: 14.875 ± 0.003 Å
• α: 90°
• β: 100.23 ± 0.03°
• γ: 90°
• Cell volume: 1101.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes