Information card for entry 1554011

Structure parameters

• Formula: C12 H14 F6 N O P
• Calculated formula: C12 H14 F6 N O P
• SMILES: c1ccc2cc(ccc2[n+]1CC)OC.[P](F)(F)(F)(F)(F)[F-]
• 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: 6.294 ± 0.0004 Å
• b: 20.607 ± 0.0016 Å
• c: 11.2176 ± 0.0008 Å
• α: 90°
• β: 96.233 ± 0.008°
• γ: 90°
• Cell volume: 1446.33 ± 0.18 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• 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: 0.1163
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No