Information card for entry 2208970

Structure parameters

• Chemical name: 1,2,4,5-Tetrafluoro-3,6-bis(nitromethyl)benzene
• Formula: C8 H4 F4 N2 O4
• Calculated formula: C8 H4 F4 N2 O4
• SMILES: Fc1c(CN(=O)=O)c(F)c(c(c1F)CN(=O)=O)F
• Title of publication: 1,2,4,5-Tetrafluoro-3,6-bis(nitromethyl)benzene
• Authors of publication: Perašínová, Lucia; Svoboda, Ingrid; Végh, Daniel; Tomaš Solčan; Kožíšek, Jozef
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1689 - o1690
• a: 17.57 ± 0.004 Å
• b: 7.287 ± 0.0015 Å
• c: 8.5746 ± 0.0017 Å
• α: 90°
• β: 118.62 ± 0.03°
• γ: 90°
• Cell volume: 963.7 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes