Information card for entry 2206743

Structure parameters

• Chemical name: 3-Iodo-2,6-dinitrotoluene
• Formula: C7 H5 I N2 O4
• Calculated formula: C7 H5 I N2 O4
• SMILES: c1(c(ccc(c1C)N(=O)=O)I)N(=O)=O
• Title of publication: 3-Iodo-2,6-dinitrotoluene
• Authors of publication: Watkin, David J.; Motherwell, W. D. S.; Cooper, Richard I.; Pantos, Stefan; Steadman, Oliver I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2836 - o2838
• a: 11.0997 ± 0.0005 Å
• b: 6.9493 ± 0.0003 Å
• c: 12.3296 ± 0.0005 Å
• α: 90°
• β: 92.084 ± 0.002°
• γ: 90°
• Cell volume: 950.42 ± 0.07 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• 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: 0.051
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes