Information card for entry 1503148

Structure parameters

• Formula: C25 H34 F3 N3 O4
• Calculated formula: C25 H34 F3 N3 O4
• SMILES: Fc1c(OC2CC([N](=O)C(C2)(C)C)(C)C)c(c(F)c(F)c1OC1CC([N](=O)C(C1)(C)C)(C)C)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: 16.1428 ± 0.001 Å
• b: 7.6731 ± 0.0005 Å
• c: 20.8194 ± 0.0013 Å
• α: 90°
• β: 98.721 ± 0.001°
• γ: 90°
• Cell volume: 2549 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 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: 0.0484
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No