Information card for entry 4512828

Structure parameters

• Common name: dibromoimidazole
• Chemical name: 4,5-dibromo-1H-imidazole
• Formula: C3 H2 Br2 N2
• Calculated formula: C3 H2 Br2 N2
• SMILES: Brc1[nH]cnc1Br
• Title of publication: Halogen and Hydrogen Bond Architectures in Switchable Chains of Di- and Trihaloimidazoles
• Authors of publication: Andrzejewski, Michał; Marciniak, Jędrzej; Rajewski, Kacper W.; Katrusiak, Andrzej
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 1658
• a: 6.8566 ± 0.0004 Å
• b: 6.8566 ± 0.0004 Å
• c: 25.535 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1200.48 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.2279
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.2121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No