Information card for entry 2240952

Structure parameters

• Chemical name: 1,2,3-Tribromo-5-nitrobenzene
• Formula: C6 H2 Br3 N O2
• Calculated formula: C6 H2 Br3 N O2
• SMILES: Brc1c(Br)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: 7.641 ± 0.005 Å
• b: 8.04 ± 0.005 Å
• c: 14.917 ± 0.006 Å
• α: 83.91 ± 0.03°
• β: 79.86 ± 0.04°
• γ: 81.49 ± 0.04°
• Cell volume: 889.1 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.473
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes