Information card for entry 2013011

Structure parameters

• Chemical name: 4-chloromethylpyridinium chloride
• Formula: C6 H7 Cl2 N
• Calculated formula: C6 H7 Cl2 N
• SMILES: ClCc1cc[nH+]cc1.[Cl-]
• Title of publication: Secondary interactions in <i>n</i>-(chloromethyl)pyridinium chlorides (<i>n</i> = 2, 3, 4)
• Authors of publication: Jones, Peter G.; Vancea, Fabiola; Herbst-Irmer, Regine
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o665 - o668
• a: 6.9531 ± 0.0004 Å
• b: 7.4755 ± 0.0006 Å
• c: 7.4978 ± 0.0004 Å
• α: 71.119 ± 0.003°
• β: 75.731 ± 0.003°
• γ: 72.694 ± 0.003°
• Cell volume: 347.16 ± 0.04 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes