Information card for entry 7106969

Structure parameters

• Formula: C14 H10 N4 O2
• Calculated formula: C14 H10 N4 O2
• SMILES: O=C(c1nc2n(cccc2)c1)C(=O)Nc1ccccn1
• Title of publication: From zwitterionic radical to neutral radical with unusual magnetic properties: First K-promoted air oxidative ring opening reaction of aromatic N-heterocycle
• Authors of publication: Guo-Ping Yong.; Wen-Long She; Yi-Man Zhang; Ying-Zhou Li
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11766
• a: 27.0027 ± 0.0016 Å
• b: 3.8705 ± 0.0002 Å
• c: 11.6121 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1213.63 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No