Information card for entry 2208767

Structure parameters

• Chemical name: Bis(3-ethoxy-4-hydroxybenzaldehyde thiosemicarbazonato-κ^2^S,N)nickel(II) monohydrate
• Formula: C20 H26 N6 Ni O5 S2
• Calculated formula: C20 H24 N6 Ni O5 S2
• SMILES: NC1=N[N]([Ni]2([N](=Cc3ccc(c(c3)OCC)O)N=C(N)S2)S1)=Cc1ccc(c(c1)OCC)O.O
• Title of publication: Bis(3-ethoxy-4-hydroxybenzaldehyde thiosemicarbazonato-κ^2^<i>S</i>,<i>N</i>)nickel(II) monohydrate
• Authors of publication: Jiang, Li-Fang; Huang, Zun-Xing; Chen, Jia-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m799 - m800
• a: 5.794 ± 0.003 Å
• b: 10.222 ± 0.004 Å
• c: 10.227 ± 0.005 Å
• α: 75.1 ± 0.007°
• β: 87.398 ± 0.006°
• γ: 81.956 ± 0.006°
• Cell volume: 579.6 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No