Information card for entry 2014441

Structure parameters

• Chemical name: 3-bromopyridinium tribromoacetate
• Formula: C7 H5 Br4 N O2
• Calculated formula: C7 H5 Br4 N O2
• SMILES: [nH+]1cc(ccc1)Br.C(C(=O)[O-])(Br)(Br)Br
• Title of publication: Secondary interactions in 3-bromopyridinium tribromoacetate
• Authors of publication: Jones, Peter G.; Lozano, Virginia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o876 - o878
• a: 6.2478 ± 0.0004 Å
• b: 12.6754 ± 0.0008 Å
• c: 15.4525 ± 0.0008 Å
• α: 96.52 ± 0.004°
• β: 95.9 ± 0.004°
• γ: 103.883 ± 0.004°
• Cell volume: 1169.53 ± 0.12 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.0455
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes