Information card for entry 2228282

Structure parameters

• Chemical name: 4-Anilino-3-nitrobenzonitrile
• Formula: C13 H9 N3 O2
• Calculated formula: C13 H9 N3 O2
• SMILES: O=N(=O)c1c(Nc2ccccc2)ccc(c1)C#N
• Title of publication: 4-Anilino-3-nitrobenzonitrile
• Authors of publication: Wang, Yong; Fan, Kaiqing; Li, Chenghong; Ge, Changhua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3288
• a: 14.066 ± 0.003 Å
• b: 7.429 ± 0.0015 Å
• c: 11.652 ± 0.002 Å
• α: 90°
• β: 109.04 ± 0.03°
• γ: 90°
• Cell volume: 1151 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes