Information card for entry 7705600

Structure parameters

• Chemical name: 4-Methyl-7-(2-pyrazinyl)-2<i>H</i>-3<i>H</i>-7<i>H</i>[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]-triazolium tetrachlorozincate
• Formula: C16 H18 Cl8 N14 Zn2
• Calculated formula: C16 H18 Cl8 N14 Zn2
• Title of publication: Tautomeric and conformational switching in a new versatile N-rich heterocyclic ligand.
• Authors of publication: Parisi, Emmanuele; Capasso, Domenica; Capobianco, Amedeo; Peluso, Andrea; Di Gaetano, Sonia; Fusco, Sandra; Manfredi, Carla; Mozzillo, Rosaria; Pinto, Gabriella; Centore, Roberto
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 41
• Pages of publication: 14452 - 14462
• a: 8.787 ± 0.0017 Å
• b: 16.25 ± 0.004 Å
• c: 41.341 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5903 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No