Information card for entry 2012862

Structure parameters

• Common name: 3-nitrophenylacetonitrile
• Chemical name: (3-nitrophenyl)acetonitrile
• Formula: C8 H6 N2 O2
• Calculated formula: C8 H6 N2 O2
• SMILES: c1(cc(N(=O)=O)ccc1)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: 5.3641 ± 0.0004 Å
• b: 11.5157 ± 0.0009 Å
• c: 12.1981 ± 0.001 Å
• α: 90°
• β: 100.369 ± 0.002°
• γ: 90°
• Cell volume: 741.19 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes