Information card for entry 1504985

Structure parameters

• Formula: C8 H6 F9 N3 O3
• Calculated formula: C8 H6 F9 N3 O3
• SMILES: FC(F)(c1n(c[nH+]c1)C)C(F)(F)C(F)(F)C(F)(F)F.N(=O)(=O)[O-]
• Title of publication: Fluoroalkylation of imidazoles by hypervalent iodonium salts.
• Authors of publication: Lu, Changqing; VanDerveer, Don; DesMarteau, Darryl D.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 24
• Pages of publication: 5565 - 5568
• a: 5.2386 ± 0.001 Å
• b: 7.027 ± 0.0014 Å
• c: 18.63 ± 0.004 Å
• α: 95.04 ± 0.03°
• β: 94.36 ± 0.03°
• γ: 106.48 ± 0.03°
• Cell volume: 651.4 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1554
• Residual factor for significantly intense reflections: 0.1291
• Weighted residual factors for significantly intense reflections: 0.3373
• Weighted residual factors for all reflections included in the refinement: 0.3961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.574
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No