Information card for entry 1519860

Structure parameters

• Formula: C14 H15 F9 N P
• Calculated formula: C14 H15 F9 N P
• SMILES: C(C1CCC\[N+]1=C/C=C/c1ccccc1)(F)(F)F.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: C14H15NF3 . PF6
• Authors of publication: Tomkinson, N.; Coles, Simon J.; Hursthouse, Michael B.; Coles, Simon J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 297
• a: 18.5797 ± 0.0005 Å
• b: 10.6257 ± 0.0003 Å
• c: 8.3867 ± 0.0001 Å
• α: 90°
• β: 98.718 ± 0.002°
• γ: 90°
• Cell volume: 1636.59 ± 0.07 ų
• Cell temperature: 120 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No