Information card for entry 2013126

Structure parameters

• Common name: 3-Iodo-5-dinitro-benzene
• Chemical name: 3-iodo-1,5-dinitro-benzene
• Formula: C6 H3 I N2 O4
• Calculated formula: C6 H3 I N2 O4
• SMILES: Ic1cc(N(=O)=O)cc(c1)N(=O)=O
• 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: 13.842 ± 0.009 Å
• b: 8.164 ± 0.005 Å
• c: 15.288 ± 0.009 Å
• α: 90°
• β: 101.766 ± 0.012°
• γ: 90°
• Cell volume: 1691.3 ± 1.8 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes