Information card for entry 2014109

Structure parameters

• Chemical name: 2,6-Bis(bromomethyl)pyridinium bromide
• Formula: C7 H8 Br3 N
• Calculated formula: C7 H8 Br3 N
• SMILES: [nH+]1c(cccc1CBr)CBr.[Br-]
• Title of publication: Secondary interactions in the isomorphous compounds 2,6-bis(chloromethyl)pyridinium chloride and 2,6-bis(bromomethyl)pyridinium bromide
• Authors of publication: Lozano, Virginia; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o653 - o655
• a: 7.4633 ± 0.0006 Å
• b: 15.0136 ± 0.0012 Å
• c: 8.7377 ± 0.0006 Å
• α: 90°
• β: 99.146 ± 0.004°
• γ: 90°
• Cell volume: 966.62 ± 0.13 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.0269
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes