Information card for entry 1513185

Structure parameters

• Formula: C22 H30 Cl2 N14 O12 Zn
• Calculated formula: C22 H30 Cl2 N14 O12 Zn
• SMILES: [Zn]1234([O]=C(N[N]2=C(N)c2[n]1ccnc2)c1n[nH]c(c1)C)[O]=C(N[N]4=C(N)c1[n]3ccnc1)c1n[nH]c(c1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.OC
• 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: 11.7107 ± 0.0006 Å
• b: 12.015 ± 0.0006 Å
• c: 12.1097 ± 0.0006 Å
• α: 101.593 ± 0.001°
• β: 97.933 ± 0.001°
• γ: 94.924 ± 0.001°
• Cell volume: 1641.79 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0638
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No