Information card for entry 2227711

Structure parameters

• Chemical name: 2-(1,3-Dioxoisoindolin-2-yl)acetonitrile
• Formula: C10 H6 N2 O2
• Calculated formula: C10 H6 N2 O2
• SMILES: N#CCN1C(=O)c2c(C1=O)cccc2
• Title of publication: 2-(1,3-Dioxoisoindolin-2-yl)acetonitrile
• Authors of publication: Aouine, Younas; Alami, Anouar; El Hallaoui, Abdelilah; Elachqar, Abdelrhani; Zouihri, Hafid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2631
• a: 8.096 ± 0.0002 Å
• b: 8.4371 ± 0.0002 Å
• c: 14.3118 ± 0.0003 Å
• α: 85.072 ± 0.001°
• β: 79.272 ± 0.001°
• γ: 68.421 ± 0.001°
• Cell volume: 893.02 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 101 kPa
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes