Information card for entry 2203233

Structure parameters

• Chemical name: benzyl(1,1-dimethyl-3-oxobutyl)ammonium iodide
• Formula: C13 H20 I N O
• Calculated formula: C13 H20 I N O
• SMILES: O=C(CC(C)(C)[NH2+]Cc1ccccc1)C.[I-]
• Title of publication: Benzyl(1,1-dimethyl-3-oxobutyl)ammonium iodide
• Authors of publication: Rademeyer, Melanie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o267 - o268
• a: 8.008 ± 0.004 Å
• b: 18.046 ± 0.003 Å
• c: 9.8377 ± 0.0016 Å
• α: 90°
• β: 96.04 ± 0.02°
• γ: 90°
• Cell volume: 1413.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.028
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes