Information card for entry 1503892

Structure parameters

• Formula: C15 H12 N3 O4
• Calculated formula: C14 H8 N3 O3
• SMILES: C1(=O)C(=C([C]([O-])C(=C1C#N)C#N)[n+]1ccccc1)OC
• 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: 7.285 ± 0.004 Å
• b: 9.374 ± 0.005 Å
• c: 11.1 ± 0.006 Å
• α: 108.94 ± 0.04°
• β: 92.81 ± 0.04°
• γ: 97.68 ± 0.04°
• Cell volume: 707.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2853
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.603
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No