Information card for entry 2022396

Structure parameters

• Chemical name: Dibromido[4-methyl-7-(pyrazin-2-yl)-2<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole][4-methyl-7-(pyrazin-2-yl)-3<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole]zinc(II) monohydrate
• Formula: C16 H16 Br2 N14 O Zn
• Calculated formula: C16 H16 Br2 N14 O Zn
• SMILES: c1(cnccn1)c1n[nH]c2[n](c(C)nn12)[Zn]([n]1c2[nH]c(C)nn2c(c2cnccn2)n1)(Br)Br.O
• Title of publication: Stabilization of an elusive tautomer by metal coordination
• Authors of publication: Parisi, Emmanuele; Centore, Roberto
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 7
• a: 8.396 ± 0.002 Å
• b: 12.305 ± 0.003 Å
• c: 12.724 ± 0.003 Å
• α: 112.53 ± 0.02°
• β: 107.78 ± 0.03°
• γ: 92.16 ± 0.02°
• Cell volume: 1138.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes