Information card for entry 1507653

Structure parameters

• Formula: C8 H7 N3 O2
• Calculated formula: C8 H7 N3 O2
• SMILES: C1(c2ccccc2C([nH]1)=NO)=NO
• Title of publication: Cyclic Imide Dioximes: Formation and Hydrolytic Stability
• Authors of publication: Kang, Sung Ok; Vukovic, Sinisa; Custelcean, Radu; Hay, Benjamin P.
• Journal of publication: Industrial & Engineering Chemistry Research
• Year of publication: 2012
• Journal volume: 51
• Journal issue: 19
• Pages of publication: 6619
• a: 12.2405 ± 0.0016 Å
• b: 14.1448 ± 0.0019 Å
• c: 4.6082 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 797.86 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No