Information card for entry 7705597

Structure parameters

• Chemical name: 4-Methyl-7-(2-pyrazinyl)-2<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]-triazole hydrate
• Formula: C8 H9 N7 O
• Calculated formula: C8 H9 N7 O
• SMILES: c1(cnccn1)c1n[nH]c2nc(C)nn12.O
• 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: 5.407 ± 0.0013 Å
• b: 8.507 ± 0.003 Å
• c: 11.507 ± 0.005 Å
• α: 109.32 ± 0.03°
• β: 93.16 ± 0.03°
• γ: 96.25 ± 0.03°
• Cell volume: 494.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No