Information card for entry 4130092

Structure parameters

• Formula: C9 H8 F3 N O2
• Calculated formula: C9 H8 F3 N O2
• SMILES: FC(F)(F)/C(=N/O)c1ccc(OC)cc1
• Title of publication: Mechanogeneration of Acid from Oxime Sulfonates.
• Authors of publication: Nagamani, Chikkannagari; Liu, Huiying; Moore, Jeffrey S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 8
• Pages of publication: 2540 - 2543
• a: 24.3659 ± 0.0011 Å
• b: 10.1608 ± 0.0005 Å
• c: 7.6406 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1891.64 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No