Information card for entry 2237711

Structure parameters

• Chemical name: Diaquabis{5-(pyridin-2-yl-κ<i>N</i>)-3-[4-(pyridin-4-yl)phenyl]-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^}zinc
• Formula: C36 H28 N10 O2 Zn
• Calculated formula: C36 H28 N10 O2 Zn
• SMILES: c1cccc2[n]1[Zn]1([n]3ccccc3c3n1nc(c1ccc(cc1)c1ccncc1)n3)(n1c2nc(c2ccc(cc2)c2ccncc2)n1)([OH2])[OH2]
• Title of publication: Diaquabis{5-(pyridin-2-yl-κ<i>N</i>)-3-[4-(pyridin-4-yl)phenyl]-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^}zinc
• Authors of publication: Li, Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: m214
• a: 13.214 ± 0.005 Å
• b: 12.049 ± 0.005 Å
• c: 9.825 ± 0.004 Å
• α: 90°
• β: 100.709 ± 0.003°
• γ: 90°
• Cell volume: 1537 ± 1.1 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: 0.0968
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes