Information card for entry 2234613

Structure parameters

• Common name: 2,4-Diiodo-3-nitroanisole
• Chemical name: 1,3-diiodo-4-methoxy-2-nitrobenzene
• Formula: C7 H5 I2 N O3
• Calculated formula: C7 H5 I2 N O3
• SMILES: c1(c(c(c(cc1)I)N(=O)=O)I)OC
• Title of publication: 2,4-Diiodo-3-nitroanisole
• Authors of publication: Li, Xianfei; Cao, Lei; Ruan, Chuansheng; Ji, Baoming; Zhou, Le
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1500
• a: 9.264 ± 0.002 Å
• b: 8.756 ± 0.002 Å
• c: 13.549 ± 0.003 Å
• α: 90°
• β: 108.835 ± 0.002°
• γ: 90°
• Cell volume: 1040.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.032
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes