Information card for entry 2022676

Structure parameters

• Chemical name: 1,3-Dibromo-5-nitrobenzene
• Formula: C6 H3 Br2 N O2
• Calculated formula: C6 H3 Br2 N O2
• SMILES: Brc1cc(N(=O)=O)cc(c1)Br
• Title of publication: A structural and computational comparison of close contacts and related intermolecular energies of interaction in the structures of 1,3-diiodo-5-nitrobenzene, 1,3-dibromo-5-nitrobenzene, and 1,3-dichloro-5-nitrobenzene
• Authors of publication: Bosch, Eric; Bowling, Nathan P.; Speetzen, Erin D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 10
• Pages of publication: 552 - 558
• a: 3.9721 ± 0.0007 Å
• b: 14.164 ± 0.002 Å
• c: 6.7971 ± 0.0011 Å
• α: 90°
• β: 96.486 ± 0.002°
• γ: 90°
• Cell volume: 379.96 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes