Information card for entry 2233656

Structure parameters

• Chemical name: Diaquabis[5-(pyrazin-2-yl)-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-triazol-1-ido- κ<i>N</i>^1^]zinc
• Formula: C22 H18 N12 O2 Zn
• Calculated formula: C22 H18 N12 O2 Zn
• SMILES: c1cncc2[n]1[Zn]1([n]3ccncc3c3n1nc(c1ccncc1)n3)(n1c2nc(c2ccncc2)n1)([OH2])[OH2]
• Title of publication: Diaquabis[5-(pyrazin-2-yl)-3-(pyridin-4-yl)-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^]zinc
• Authors of publication: Li, Bo; Liu, Peng-Wen; Chen, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m203
• a: 10.568 ± 0.01 Å
• b: 12.574 ± 0.011 Å
• c: 9.373 ± 0.008 Å
• α: 90°
• β: 114.483 ± 0.014°
• γ: 90°
• Cell volume: 1133.5 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes