Information card for entry 1513183

Structure parameters

• Formula: C68 H76.75 Cd5 Cl4 N36 O29.5
• Calculated formula: C66 H66 Cd5 Cl4 N36 O27.5
• SMILES: OCl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.Cc1cc2[n]([nH]1)[Cd]1345[O]6C2=N[N]2=C(N)c7[n]([Cd]8962[N](=C(c2[n]8cccc2)N)N=C2[O]9[Cd]68([O]9[Cd]%10%11%12([O]4C(=N[N]%10=C(c4[n]%12cccc4)N)c4[n]3[nH]c(c4)C)[N](=C(c3[n]%11cccc3)N)N=C9c3[n]8[nH]c(c3)C)([O]3[Cd]489([O]5C(=N[N]4=C(c4[n]9cccc4)N)c4[n]1[nH]c(c4)C)[N](=C(c1[n]8cccc1)N)N=C3c1[n]6[nH]c(c1)C)[n]1c2cc([nH]1)C)cccc7.O.O.O.O.O.O.[Cl-]
• Title of publication: A rare pentanuclear cadmium(II) complex and two new mononuclear zinc(II) complexes of pyrazole derived ditopic ligands - Synthesis, crystal structures and spectral studies
• Authors of publication: Saugata Konar; Atanu Jana; Kinsuk Das; Sangita Ray; James A. Golen; Arnold L. Rheingold; Susanta Kumar Kar
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 397
• Pages of publication: 144 - 151
• a: 45.815 ± 0.012 Å
• b: 13.88 ± 0.003 Å
• c: 16.375 ± 0.004 Å
• α: 90°
• β: 106.948 ± 0.006°
• γ: 90°
• Cell volume: 9961 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No