Information card for entry 2011044

Structure parameters

• Chemical name: 3,5-difluoro-4-nitropyridine N-oxide
• Formula: C5 H2 F2 N2 O3
• Calculated formula: C5 H2 F2 N2 O3
• SMILES: n1(cc(c(c(c1)F)N(=O)=O)F)=O
• Title of publication: 3,5-Difluoro-4-nitropyridine <i>N</i>-oxide and 3,5-diamino-4-nitropyridine <i>N</i>-oxide monohydrate
• Authors of publication: Batsanov, Andrei S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: e269 - e270
• a: 5.479 ± 0.002 Å
• b: 10.84 ± 0.004 Å
• c: 11.159 ± 0.003 Å
• α: 90°
• β: 104.12 ± 0.01°
• γ: 90°
• Cell volume: 642.7 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes