Information card for entry 7243853

Structure parameters

• Formula: C16 H10 F N O2
• Calculated formula: C16 H10 F N O2
• SMILES: Fc1ccc(C(=O)c2noc(c2)c2ccccc2)cc1
• Title of publication: Does electrophilic activation of nitroalkanes in polyphosphoric acid involve formation of nitrile oxides?
• Authors of publication: Aksenov, Alexander V.; Aksenov, Nicolai A.; Kirilov, Nikita K.; Skomorokhov, Anton A.; Aksenov, Dmitrii A.; Kurenkov, Igor A.; Sorokina, Elena A.; Nobi, Mezvah A.; Rubin, Michael
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 57
• Pages of publication: 35937 - 35945
• a: 5.77617 ± 0.00012 Å
• b: 28.7775 ± 0.0006 Å
• c: 7.41435 ± 0.00013 Å
• α: 90°
• β: 95.123 ± 0.0019°
• γ: 90°
• Cell volume: 1227.52 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0533
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No