Information card for entry 2221276

Structure parameters

• Chemical name: 2-Methyl-3-nitrobenzyl cyanide
• Formula: C9 H8 N2 O2
• Calculated formula: C9 H8 N2 O2
• SMILES: O=N(=O)c1c(C)c(CC#N)ccc1
• Title of publication: 2-Methyl-3-nitrobenzyl cyanide
• Authors of publication: Chen, You-Sheng; Zhang, Jian-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o767
• a: 17.216 ± 0.003 Å
• b: 7.195 ± 0.0014 Å
• c: 15.746 ± 0.003 Å
• α: 90°
• β: 117.1 ± 0.03°
• γ: 90°
• Cell volume: 1736.3 ± 0.7 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: 0.1115
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes