Information card for entry 2241202

Structure parameters

• Chemical name: 2-(1<i>H</i>-imidazol-3-ium-4-yl)ethanaminium dichloride
• Formula: C5 H11 Cl2 N3
• Calculated formula: C5 H11 Cl2 N3
• SMILES: [NH3+]CCc1c[nH]c[nH+]1.[Cl-].[Cl-]
• Title of publication: Crystal structure of 2-(1<i>H</i>-imidazol-3-ium-4-yl)ethanaminium dichloride, a re-determination
• Authors of publication: Louhibi, Samira; Belfilali, Imene; Boukli-Hacene, Leila; Roisnel, Thierry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o844 - o845
• a: 4.4358 ± 0.0002 Å
• b: 12.6281 ± 0.0004 Å
• c: 7.5588 ± 0.0003 Å
• α: 90°
• β: 91.91 ± 0.001°
• γ: 90°
• Cell volume: 423.18 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes