Information card for entry 2239502

Structure parameters

• Chemical name: 2,4-Dichloro-1-iodo-6-nitrobenzene
• Formula: C6 H2 Cl2 I N O2
• Calculated formula: C6 H2 Cl2 I N O2
• SMILES: c1(c(cc(cc1Cl)Cl)N(=O)=O)I
• Title of publication: 2,4-Dichloro-1-iodo-6-nitrobenzene
• Authors of publication: Li, Xueshu; Parkin, Sean; Lehmler, Hans-Joachim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o607
• a: 8.776 ± 0.0005 Å
• b: 6.8989 ± 0.0004 Å
• c: 14.3518 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 868.93 ± 0.09 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes