Information card for entry 1517513

Structure parameters

• Formula: C13 H11 F6 N4 P
• Calculated formula: C13 H11 F6 N4 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].n1(cc[n+](c1)c1ncccc1)c1ncccc1
• Title of publication: Efficient epoxidation of propene using molecular catalysts
• Authors of publication: Markovits, Iulius I. E.; Anthofer, Michael H.; Kolding, Helene; Cokoja, Mirza; Pöthig, Alexander; Raba, Andreas; Herrmann, Wolfgang A.; Fehrmann, Rasmus; Kühn, Fritz E.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 3845
• a: 6.2172 ± 0.0002 Å
• b: 16.4455 ± 0.0005 Å
• c: 7.0797 ± 0.0002 Å
• α: 90°
• β: 102.836 ± 0.001°
• γ: 90°
• Cell volume: 705.77 ± 0.04 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No