Information card for entry 1503894

Structure parameters

• Formula: C16 H12 N3 O4
• Calculated formula: C16 H12 N3 O4
• SMILES: C1(=O)C(=C([C]([O-])C(=C1C#N)C#N)[n+]1ccccc1)OCCOC
• Title of publication: Isolable zwitterionic pyridinio-semiquinone pi-radicals. Mild and efficient single-step access to stable radicals.
• Authors of publication: Yi, Chenyi; Blum, Carmen; Liu, Shi-Xia; Keene, Tony D.; Frei, Gabriela; Neels, Antonia; Decurtins, Silvio
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2261 - 2264
• a: 6.3879 ± 0.0008 Å
• b: 12.146 ± 0.002 Å
• c: 19.036 ± 0.002 Å
• α: 90°
• β: 98.293 ± 0.01°
• γ: 90°
• Cell volume: 1461.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1433
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.2605
• Weighted residual factors for all reflections included in the refinement: 0.2763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No