Information card for entry 7151591

Structure parameters

• Formula: C6 H13 Cl F N O
• Calculated formula: C6 H13 Cl F N O
• SMILES: [Cl-].[NH+]1(CCOCC1)CCF
• Title of publication: The observation of a large gauche preference when 2-fluoroethylamine and 2-fluoroethanol become protonated.
• Authors of publication: Briggs, Caroline R. S.; Allen, Mark J.; O'Hagan, David; Tozer, David J.; Slawin, Alexandra M. Z.; Goeta, Andrés E; Howard, Judith A. K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 732 - 740
• a: 7.34 ± 0.002 Å
• b: 9.302 ± 0.003 Å
• c: 12.025 ± 0.004 Å
• α: 90°
• β: 92.072 ± 0.005°
• γ: 90°
• Cell volume: 820.5 ± 0.4 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• 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: 0.0419
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No