Information card for entry 1519789

Structure parameters

• Formula: C14 H15 F6 N2 O2 P
• Calculated formula: C14 H15 F6 N2 O2 P
• SMILES: C1C(=O)N(C)C(=O)C[N+]1=C/C=C/c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: C14H15N2O2 . PF6
• Authors of publication: Tomkinson, N; Coles, Simon J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 349
• a: 7.916 ± 0.005 Å
• b: 9.901 ± 0.005 Å
• c: 20.661 ± 0.005 Å
• α: 90 ± 0.005°
• β: 99.445 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1597.4 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.2326
• Residual factor for significantly intense reflections: 0.1137
• Weighted residual factors for significantly intense reflections: 0.3083
• Weighted residual factors for all reflections included in the refinement: 0.3783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No