Information card for entry 7110474

Structure parameters

• Formula: C13 H11 N2 O2
• Calculated formula: C13 H11 N2 O2
• SMILES: O=[N]1C(=C(C#N)C(=O)C1(C)C)c1ccccc1
• Title of publication: Persistent vinylnitroxides
• Authors of publication: Reznikov, Vladimir A.; Pervukhina, Natalia V.; Ikorskii, Vladimir N.; Ovcharenko, Victor I.; Ovcharenko, Ivan V.; Grand, Andre
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 6
• Pages of publication: 539
• a: 15.334 ± 0.003 Å
• b: 18.203 ± 0.004 Å
• c: 8.414 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2348.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0251
• Weighted residual factors for all reflections included in the refinement: 0.0306
• Goodness-of-fit parameter for all reflections included in the refinement: 0.506
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No