Information card for entry 1503147

Structure parameters

• Formula: C16 H17 F4 N2 O2
• Calculated formula: C16 H17 F4 N2 O2
• SMILES: Fc1c(c(F)c(F)c(OC2CC([N](=O)C(C2)(C)C)(C)C)c1F)C#N
• Title of publication: Synthesis of polynitroxides based on nucleophilic aromatic substitution.
• Authors of publication: Zeika, Olaf; Li, Yongjun; Jockusch, Steffen; Parkin, Gerard; Sattler, Aaron; Sattler, Wesley; Turro, Nicholas J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 16
• Pages of publication: 3696 - 3699
• a: 10.7868 ± 0.0007 Å
• b: 11.377 ± 0.0007 Å
• c: 12.9981 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1595.15 ± 0.17 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No