Information card for entry 2218996

Structure parameters

• Chemical name: 2-Iodo-<i>N</i>-(2-nitrophenylsulfanyl)aniline
• Formula: C12 H9 I N2 O2 S
• Calculated formula: C12 H9 I N2 O2 S
• SMILES: Ic1c(NSc2c(N(=O)=O)cccc2)cccc1
• Title of publication: 2-Iodo-<i>N</i>-(2-nitrophenylsulfanyl)aniline
• Authors of publication: Brito, Iván; Cárdenas, Alejandro; Mundaca, Aldo; López-Rodríguez, Matías; Reyes, Andrea
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1387
• a: 28.6221 ± 0.0012 Å
• b: 28.6221 ± 0.0012 Å
• c: 8.4062 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5963.9 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes