Information card for entry 1569778

Structure parameters

• Chemical name: 3-Chloro-<i>N</i>,<i>N</i>-dimethylpropan-1-aminium chloride
• Formula: C5 H13 Cl2 N
• Calculated formula: C5 H13 Cl2 N
• SMILES: [Cl-].ClCCC[NH+](C)C
• Title of publication: 3-Chloro-<i>N</i>,<i>N</i>-di-methyl-propan-1-aminium chloride.
• Authors of publication: Bond, Marcus R.; Silwal, Sajan
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: Pt 1
• Pages of publication: x230015
• a: 15.9302 ± 0.0008 Å
• b: 15.9302 ± 0.0008 Å
• c: 6.9779 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1770.79 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No