Information card for entry 2224180

Structure parameters

• Chemical name: [4-(2-Aminoethyl)piperazin-1-ium]trichloridocopper(II) monohydrate
• Formula: C6 H18 Cl3 Cu N3 O
• Calculated formula: C6 H18 Cl3 Cu N3 O
• SMILES: [Cu]1(Cl)(Cl)(Cl)[NH2]CC[N]21CC[NH2+]CC2.O
• Title of publication: [4-(2-Aminoethyl)piperazin-1-ium]trichloridocopper(II) monohydrate
• Authors of publication: Ikram, Baccar; Fatma, Zouari
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: m1539
• a: 9.054 ± 0.0006 Å
• b: 14.884 ± 0.0013 Å
• c: 9.104 ± 0.0002 Å
• α: 90°
• β: 94.019 ± 0.005°
• γ: 90°
• Cell volume: 1223.84 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes