Information card for entry 2233354

Structure parameters

• Chemical name: 4-Isopropylamino-3-nitrobenzonitrile
• Formula: C10 H11 N3 O2
• Calculated formula: C10 H11 N3 O2
• SMILES: c1c(N(=O)=O)c(NC(C)C)ccc1C#N
• Title of publication: 4-Isopropylamino-3-nitrobenzonitrile
• Authors of publication: Jia, Hong-sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o183
• a: 6.664 ± 0.0013 Å
• b: 20.678 ± 0.004 Å
• c: 7.89 ± 0.0016 Å
• α: 90°
• β: 105.74 ± 0.03°
• γ: 90°
• Cell volume: 1046.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0919
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes