Information card for entry 2235624

Structure parameters

• Chemical name: Aqua[1-(pyrazin-2-yl)ethanone oximato-κ^2^<i>N</i>,<i>N</i>'][1-(pyrazin-2-yl)ethanone oxime-κ^2^<i>N</i>,<i>N</i>'](thiocyanato-κ<i>N</i>)nickel(II)
• Formula: C13 H15 N7 Ni O3 S
• Calculated formula: C13 H15 N7 Ni O3 S
• SMILES: [Ni]12([OH2])([n]3ccncc3C(=[N]1O)C)([n]1ccncc1C(=N2=O)C)N=C=S
• Title of publication: Aqua[1-(pyrazin-2-yl)ethanone oximato-κ^2^<i>N</i>,<i>N</i>'][1-(pyrazin-2-yl)ethanone oxime-κ^2^<i>N</i>,<i>N</i>'](thiocyanato-κ<i>N</i>)nickel(II)
• Authors of publication: Pang, Ting; Liu, Jia-Cheng; Sun, Zan; Xiao, Chao-Hu; Cao, Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: m883
• a: 11.917 ± 0.008 Å
• b: 11.899 ± 0.008 Å
• c: 12.354 ± 0.008 Å
• α: 90°
• β: 108.22 ± 0.005°
• γ: 90°
• Cell volume: 1664 ± 1.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0213
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes