Information card for entry 7101315

Structure parameters

• Formula: C3 H7 Cl F N
• Calculated formula: C3 H7 Cl F N
• SMILES: [Cl-].FC1C[NH2+]C1
• Title of publication: The intramolecular beta-fluorine***ammonium interaction in 4- and 8-membered rings
• Authors of publication: D. O'Hagan; Natalie E. J. Gooseman; A. Slawin; Andrew M. Teale; David Tozer; Robert J. Young
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 30
• a: 6.5872 ± 0.0011 Å
• b: 8.3434 ± 0.0014 Å
• c: 9.0693 ± 0.0015 Å
• α: 90°
• β: 97.565 ± 0.008°
• γ: 90°
• Cell volume: 494.11 ± 0.14 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0219
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No