Information card for entry 2015824

Structure parameters

• Chemical name: bis[μ-1,2-bis(1H-1,2,4-triazol-1-yl)ethane- κ^2^N^4^:N^4'^]bis[diisothiocyanatozinc(II)]
• Formula: C16 H16 N16 S4 Zn2
• Calculated formula: C16 H16 N16 S4 Zn2
• SMILES: c1nn2c[n]1[Zn](N=C=S)([n]1cnn(c1)CCn1c[n](cn1)[Zn]([n]1cn(CC2)nc1)(N=C=S)N=C=S)N=C=S
• Title of publication: A novel dimeric zinc(II) complex: bis[μ-1,2-bis(1<i>H</i>-1,2,4-triazol-1-yl)ethane-κ^2^<i>N</i>^4^:<i>N</i>^4'^]bis[diisothiocyanatozinc(II)]
• Authors of publication: Yu-Mei Zhang; Yu-Ping Zhang; Bao-Long Li; Yong Zhang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: m120 - m122
• a: 8.3859 ± 0.0014 Å
• b: 8.7715 ± 0.0019 Å
• c: 10.0402 ± 0.001 Å
• α: 80.784 ± 0.013°
• β: 68.195 ± 0.011°
• γ: 87.373 ± 0.014°
• Cell volume: 676.8 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes