Information card for entry 7062923

Structure parameters

• Common name: [(1-Hydroxyimino)methyl]tris(1H-pyrazol-1-yl)methane
• Chemical name: (E)-2,2,2-tri(1H-pyrazol-1-yl)acetaldehyde oxime
• Formula: C11 H11 N7 O
• Calculated formula: C11 H11 N7 O
• SMILES: O/N=C/C(n1nccc1)(n1nccc1)n1nccc1
• Title of publication: On the mechanochemical synthesis of C-scorpionates with an oxime moiety and their application in the copper-catalyzed azide–alkyne cycloaddition (CuAAC) reaction
• Authors of publication: Gomes, Carla; Costa, Mariana; Lopes, Susana M. M.; Nogueira, Bernardo Albuquerque; Fausto, Rui; Paixão, José A.; Pinho e Melo, Teresa M. V. D.; Martins, Luísa M. D. R. S.; Pineiro, Marta
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 2
• Pages of publication: 874 - 886
• a: 10.2989 ± 0.0003 Å
• b: 9.5354 ± 0.0003 Å
• c: 12.3745 ± 0.0004 Å
• α: 90°
• β: 91.395 ± 0.002°
• γ: 90°
• Cell volume: 1214.87 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No