Information card for entry 7116370

Structure parameters

• Chemical name: 4-(2-hydroxyl-5-methylphenyl)-1-phenyl-4H-1,2,4-triazol-1-iumperchlorate
• Formula: C15 H14 Cl N3 O5
• Calculated formula: C15 H14 Cl N3 O5
• SMILES: Cl(=O)(=O)(=O)[O-].n1(nc[n+](c1)c1c(O)ccc(c1)C)c1ccccc1
• Title of publication: Mesomericbetaine - N-heterocyclic carbene interconversions of 1,2,4-triazolium-phenolates. Sulfur, selenium, and borane adduct formation
• Authors of publication: Ming Liu; Martin Nieger; Andreas Schmidt
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 477
• a: 6.0904 ± 0.0005 Å
• b: 7.695 ± 0.0005 Å
• c: 16.3916 ± 0.0013 Å
• α: 83.899 ± 0.006°
• β: 82.995 ± 0.007°
• γ: 87.213 ± 0.006°
• Cell volume: 757.65 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No