Information card for entry 4028174

Structure parameters

• Formula: C9 H5 F3 N2 O2
• Calculated formula: C9 H5 F3 N2 O2
• SMILES: FC(F)(F)C1=N(=NOC1=O)c1ccccc1
• Title of publication: Synthesis of 4-Fluoromethylsydnones and their Participation in Alkyne Cycloaddition Reactions
• Authors of publication: Robert S. Foster; Harry Adams; Harald Jakobi; Joseph P. A. Harrity
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4049 - 4064
• a: 7.342 ± 0.0007 Å
• b: 6.2293 ± 0.0006 Å
• c: 19.9999 ± 0.0014 Å
• α: 90°
• β: 99.698 ± 0.006°
• γ: 90°
• Cell volume: 901.63 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No