Information card for entry 2014108

Structure parameters

• Chemical name: 2,6-Bis(chloromethyl)pyridinium chloride
• Formula: C7 H8 Cl3 N
• Calculated formula: C7 H8 Cl3 N
• SMILES: [nH+]1c(cccc1CCl)CCl.[Cl-]
• 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: 7.2167 ± 0.0006 Å
• b: 14.6054 ± 0.0014 Å
• c: 8.499 ± 0.0008 Å
• α: 90°
• β: 98.716 ± 0.005°
• γ: 90°
• Cell volume: 885.47 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes