Information card for entry 2220544

Structure parameters

• Chemical name: 4-Chloro-3-nitrobenzonitrile
• Formula: C7 H3 Cl N2 O2
• Calculated formula: C7 H3 Cl N2 O2
• SMILES: Clc1ccc(cc1N(=O)=O)C#N
• Title of publication: 4-Chloro-3-nitrobenzonitrile
• Authors of publication: Liu, Bo-Nian; Tang, Shi-Gui; Li, Hao-Yuan; Guo, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o92
• a: 7.226 ± 0.0014 Å
• b: 7.761 ± 0.0016 Å
• c: 7.797 ± 0.0016 Å
• α: 110.27 ± 0.03°
• β: 91.86 ± 0.03°
• γ: 107.22 ± 0.03°
• Cell volume: 387.32 ± 0.18 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes