Information card for entry 2206179

Structure parameters

• Common name: triethylenediaminium dichloride dihydrate
• Chemical name: 1,4-diazaoniabicyclo[2.2.2]octane dichloride dihydrate
• Formula: C6 H18 Cl2 N2 O2
• Calculated formula: C6 H18 Cl2 N2 O2
• SMILES: [Cl-].[Cl-].O.O.[NH+]12CC[NH+](CC1)CC2
• Title of publication: A low-temperature determination of triethylenediaminium dichloride dihydrate
• Authors of publication: Thomas C. Lewis; Derek A. Tocher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2202 - o2204
• a: 7.1407 ± 0.0008 Å
• b: 8.7188 ± 0.001 Å
• c: 16.8945 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1051.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0208
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes