Information card for entry 2226268

Structure parameters

• Chemical name: 2-Iodo-5-nitrothiophene
• Formula: C4 H2 I N O2 S
• Calculated formula: C4 H2 I N O2 S
• SMILES: Ic1sc(N(=O)=O)cc1
• Title of publication: 2-Iodo-5-nitrothiophene
• Authors of publication: Xu, Xing Yan; Huang, Gang; Zeng, Xiang Chao; Hu, Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1407
• a: 9.195 ± 0.002 Å
• b: 9.727 ± 0.002 Å
• c: 7.6714 ± 0.0017 Å
• α: 90°
• β: 105.043 ± 0.004°
• γ: 90°
• Cell volume: 662.6 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.027
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes