Information card for entry 1519485

Structure parameters

• Formula: C12 H17 F6 N2 P
• Calculated formula: C12 H17 F6 N2 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].n1(c2ccccc2[n+](c1)CCCC)C
• Title of publication: C12H17F6N2P
• Authors of publication: Butts, Craig; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 944
• a: 10.8992 ± 0.0003 Å
• b: 11.719 ± 0.0004 Å
• c: 11.503 ± 0.0003 Å
• α: 90°
• β: 94.63 ± 0.002°
• γ: 90°
• Cell volume: 1464.46 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No