Information card for entry 2219726

Structure parameters

• Formula: C8 H6 N2 O2
• Calculated formula: C8 H6 N2 O2
• SMILES: O=N(=O)c1c(ccc(C#N)c1)C
• Title of publication: 4-Methyl-3-nitrobenzonitrile
• Authors of publication: Cui, Li-Jing; Dai, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1898
• a: 3.9088 ± 0.0008 Å
• b: 13.576 ± 0.003 Å
• c: 14.819 ± 0.004 Å
• α: 90 ± 0.03°
• β: 99.13 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 776.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.2077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes