Information card for entry 7705602

Structure parameters

• Chemical name: 4-Methyl-7-(2-pyrazinyl)-2<i>H</i>-3<i>H</i>[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]-triazolium chloride
• Formula: C8 H8 Cl N7
• Calculated formula: C8 H8 Cl N7
• SMILES: c1(cnccn1)c1n[nH]c2[nH+]c(C)nn12.[Cl-]
• 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: 5.29 ± 0.002 Å
• b: 16.438 ± 0.004 Å
• c: 12.291 ± 0.004 Å
• α: 90°
• β: 107.96 ± 0.02°
• γ: 90°
• Cell volume: 1016.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0997
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No