Information card for entry 2233150

Structure parameters

• Chemical name: 1-[(6-Chloropyridin-3-yl)methyl]imidazolidin-2-iminium chloride
• Formula: C9 H12 Cl2 N4
• Calculated formula: C9 H12 Cl2 N4
• SMILES: [Cl-].Clc1ncc(cc1)CN1CC[NH+]=C1N
• Title of publication: 1-[(6-Chloropyridin-3-yl)methyl]imidazolidin-2-iminium chloride
• Authors of publication: Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Deshmukh, Madhukar B.; Shripanavar, Chetan S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o147
• a: 6.4773 ± 0.0003 Å
• b: 7.3091 ± 0.0003 Å
• c: 12.4758 ± 0.0004 Å
• α: 88.996 ± 0.003°
• β: 77.214 ± 0.003°
• γ: 79.925 ± 0.003°
• Cell volume: 566.98 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes