Information card for entry 2226902

Structure parameters

• Chemical name: Bis(1-benzylpiperazine-1,4-diium) hexachloridocadmate(II) dihydrate
• Formula: C22 H40 Cd Cl6 N4 O2
• Calculated formula: C22 H40 Cd Cl6 N4 O2
• SMILES: c1c(cccc1)C[NH+]1CC[NH2+]CC1.O.[Cd](Cl)(Cl)([Cl-])([Cl-])([Cl-])[Cl-].c1ccccc1C[NH+]1CC[NH2+]CC1.O
• Title of publication: Bis(1-benzylpiperazine-1,4-diium) hexachloridocadmate(II) dihydrate
• Authors of publication: El Glaoui, Meher; Zeller, Matthias; Jeanneau, Erwann; Ben Nasr, Cherif
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m895
• a: 12.734 ± 0.002 Å
• b: 9.1686 ± 0.0014 Å
• c: 13.216 ± 0.002 Å
• α: 90°
• β: 103.249 ± 0.003°
• γ: 90°
• Cell volume: 1501.9 ± 0.4 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: 0.0236
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes