Information card for entry 1554019

Structure parameters

• Formula: C11 H12 F6 N P
• Calculated formula: C11 H12 F6 N P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[n+]1(c2c(ccc1)cccc2)CC
• Title of publication: External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.
• Authors of publication: Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 29
• Pages of publication: 5791 - 5797
• a: 6.9573 ± 0.0009 Å
• b: 8.2064 ± 0.0011 Å
• c: 11.7459 ± 0.001 Å
• α: 78.273 ± 0.009°
• β: 85.744 ± 0.009°
• γ: 74.308 ± 0.011°
• Cell volume: 632.02 ± 0.14 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No