Information card for entry 2012861

Structure parameters

• Common name: 2-nitrophenylacetonitrile
• Chemical name: (2-nitrophenyl)acetonitrile
• Formula: C8 H6 N2 O2
• Calculated formula: C8 H6 N2 O2
• SMILES: c1(c(N(=O)=O)cccc1)CC#N
• Title of publication: (<i>n</i>-Nitrophenyl)acetonitrile, with <i>n</i> = 2, 3 and 4
• Authors of publication: Boitsov, Stepan; Songstad, Jon; Törnroos, Karl W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o528 - o532
• a: 7.9689 ± 0.0011 Å
• b: 7.603 ± 0.0008 Å
• c: 24.654 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1493.7 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes