Information card for entry 7021222

Structure parameters

• Common name: ((tris(3,5-dimethylpyrazol-1-ylmethyl)amine)- bis(thiocyanato)cadmium(ii))
• Chemical name: [(tris(3,5-dimethylpyrazol-1-ylmethyl)amine)-bis(thiocyanato)cadmium(II)]
• Formula: C20 H26 Cd N9 S2
• Calculated formula: C20 H26 Cd N9 S2
• SMILES: [Cd]123(N=C=S)(N=C=S)[n]4n(c(cc4C)C)C[N]1(Cn1[n]2c(cc1C)C)Cn1[n]3c(cc1C)C
• Title of publication: Assembling novel Cd(ii) complexes with multidentate nitrogen donor ligands obtained in situ from the system: zerovalent copper, cadmium oxide, 1-hydroxymethyl-3,5-dimethylpyrazole and ammonium thiocyanate.
• Authors of publication: Barszcz, Barbara; Masternak, Joanna; Sawka-Dobrowolska, Wanda
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 17
• Pages of publication: 5960 - 5963
• a: 8.274 ± 0.002 Å
• b: 8.407 ± 0.002 Å
• c: 17.567 ± 0.003 Å
• α: 79.22 ± 0.02°
• β: 89.42 ± 0.02°
• γ: 84.37 ± 0.01°
• Cell volume: 1194.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No