Information card for entry 2240953

Structure parameters

• Chemical name: 1,3-Dibromo-2-iodo-5-nitrobenzene
• Formula: C6 H2 Br2 I N O2
• Calculated formula: C6 H2 Br2 I N O2
• SMILES: Brc1c(I)c(Br)cc(c1)N(=O)=O
• Title of publication: Anomalous halogen bonds in the crystal structures of 1,2,3-tribromo-5-nitrobenzene and 1,3-dibromo-2-iodo-5-nitrobenzene
• Authors of publication: Romero, José A.; Aguirre Hernández, Gerardo; Bernès, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 960 - 964
• a: 13.548 ± 0.003 Å
• b: 20.037 ± 0.003 Å
• c: 9.123 ± 0.002 Å
• α: 90°
• β: 130.37 ± 0.02°
• γ: 90°
• Cell volume: 1886.8 ± 0.9 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 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: 0.2067
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes