Information card for entry 2236086

Structure parameters

• Chemical name: Diaquabis{3-[4-(1<i>H</i>-imidazol-1-yl)phenyl]-5-(pyridin-2-yl- κ<i>N</i>)-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^}zinc
• Formula: C32 H26 N12 O2 Zn
• Calculated formula: C32 H26 N12 O2 Zn
• SMILES: c1cccc2c3n(nc(c4ccc(n5ccnc5)cc4)n3)[Zn]3([n]12)([OH2])([n]1ccccc1c1n3nc(c2ccc(n3ccnc3)cc2)n1)[OH2]
• Title of publication: Diaquabis{3-[4-(1<i>H</i>-imidazol-1-yl)phenyl]-5-(pyridin-2-yl-κ<i>N</i>)-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^}zinc
• Authors of publication: Wang, You-Song; Qiu, Guang-Mei; Wang, Cui-Juan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: m1182 - m1183
• a: 12.6481 ± 0.0009 Å
• b: 11.6659 ± 0.0006 Å
• c: 10.4922 ± 0.0007 Å
• α: 90°
• β: 105.891 ± 0.007°
• γ: 90°
• Cell volume: 1488.98 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0887
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes