Information card for entry 2019110

Structure parameters

• Chemical name: Bis{tris[(1<i>H</i>-benzimidazol-3-ium-2-yl)methyl]amime} tetraaquaocta-μ~2~-chlorido-octachloridopentacadmate(II) monohydrate
• Formula: C48 H58 Cd5 Cl16 N14 O5
• Calculated formula: C48 H58 Cd5 Cl16 N14 O5
• SMILES: [Cd]1(Cl)(Cl)(Cl)[Cl][Cd]2([Cl]1)(Cl)([Cl][Cd]1([Cl]2)(Cl)([Cl][Cd]2([Cl]1)([Cl][Cd]([Cl]2)(Cl)(Cl)Cl)([OH2])[OH2])[OH2])[OH2].c12ccccc1[nH+]c(CN(CC1Nc3ccccc3N1)CC1Nc3ccccc3N1)[nH]2.c12ccccc1[nH+]c(CN(CC1Nc3ccccc3N1)CC1Nc3ccccc3N1)[nH]2.O
• Title of publication: Bis{tris[(1<i>H</i>-benzimidazol-3-ium-2-yl)methyl]amine} tetraaquaocta-μ~2~-chlorido-octachloridopentacadmate(II) monohydrate
• Authors of publication: Yu, Chun-Hua; Zhu, Run-Qiang; Jin, Yu; Liu, Ming-Liang; Jin, Lei
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: 811 - 814
• a: 12.879 ± 0.003 Å
• b: 13.485 ± 0.003 Å
• c: 21.364 ± 0.004 Å
• α: 79.74 ± 0.03°
• β: 86.82 ± 0.03°
• γ: 68.92 ± 0.03°
• Cell volume: 3406.5 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes