Information card for entry 2229869

Structure parameters

• Chemical name: 1-(2,5-Dimethylphenyl)piperazine-1,4-diium tetrachloridozincate monohydrate
• Formula: C12 H22 Cl4 N2 O Zn
• Calculated formula: C12 H22 Cl4 N2 O Zn
• SMILES: c1(cc(ccc1C)C)[NH+]1CC[NH2+]CC1.[Cl-][Zn](Cl)(Cl)[Cl-].O
• Title of publication: 1-(2,5-Dimethylphenyl)piperazine-1,4-diium tetrachloridozincate monohydrate
• Authors of publication: Kefi, Riadh; Lefebvre, Frédéric; Zeller, Matthias; Ben Nasr, Cherif
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m410
• a: 7.0999 ± 0.0008 Å
• b: 8.0679 ± 0.0008 Å
• c: 29.933 ± 0.003 Å
• α: 90°
• β: 95.314 ± 0.002°
• γ: 90°
• Cell volume: 1707.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes