Information card for entry 4086476

Structure parameters

• Formula: C6 H2 F2 N2 O4
• Calculated formula: C6 H2 F2 N2 O4
• SMILES: c1(cc(F)c(cc1N(=O)=O)F)N(=O)=O
• Title of publication: Nucleophilic Aromatic Substitution Reactions for the Synthesis of Ferrocenyl Aryl Ethers
• Authors of publication: Korb, Marcus; Swarts, Pieter J.; Miesel, Dominique; Hildebrandt, Alexander; Swarts, Jannie C.; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 9
• Pages of publication: 1287
• a: 5.8849 ± 0.0002 Å
• b: 5.8849 ± 0.0002 Å
• c: 21.4266 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 742.05 ± 0.05 ų
• Cell temperature: 110 ± 5 K
• Ambient diffraction temperature: 110 ± 5 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No