Information card for entry 2022395

Structure parameters

• Chemical name: Aquabromidobis[4-methyl-7-(pyrazin-2-yl)-3<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole]copper(II) bromide trihydrate
• Formula: C16 H22 Br2 Cu N14 O4
• Calculated formula: C16 H22 Br2 Cu N14 O4
• SMILES: c12cncc[n]2[Cu]2([n]3c1n1c(n3)[nH]c(C)n1)([n]1c(c3cncc[n]23)n2c(n1)[nH]c(C)n2)([OH2])Br.O.O.O.[Br-]
• 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: 11.062 ± 0.004 Å
• b: 8.369 ± 0.003 Å
• c: 27.406 ± 0.006 Å
• α: 90°
• β: 92.44 ± 0.03°
• γ: 90°
• Cell volume: 2534.9 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes