Information card for entry 3500030

Structure parameters

• Common name: Benzyltriethylammonium chloride
• Chemical name: Benzenemethanaminium, N,N,N-triethyl-, chloride (1:1)
• Formula: C13 H22 Cl N
• Calculated formula: C13 H22 Cl N
• SMILES: [N+](Cc1ccccc1)(CC)(CC)CC.[Cl-]
• Title of publication: Benzyltriethylammonium chloride
• Authors of publication: Thierry Maris
• Journal of publication: Personal communication to COD
• Year of publication: 2016
• a: 7.9943 ± 0.0005 Å
• b: 12.4491 ± 0.0009 Å
• c: 12.9791 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1291.7 ± 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: 0.0341
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes