Information card for entry 2013125

Structure parameters

• Common name: 3-Iodonitrobenzene
• Chemical name: 3-iodo-1-nitrobenzene
• Formula: C6 H4 I N O2
• Calculated formula: C6 H4 I N O2
• SMILES: Ic1cccc(N(=O)=O)c1
• Title of publication: Secondary interactions in 1-iodo-3-nitrobenzene and 1-iodo-3,5-dinitrobenzene
• Authors of publication: Merz, Klaus
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o65 - o67
• a: 5.977 ± 0.003 Å
• b: 5.224 ± 0.003 Å
• c: 11.972 ± 0.006 Å
• α: 90°
• β: 104.383 ± 0.01°
• γ: 90°
• Cell volume: 362.1 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes