Information card for entry 7062468

Structure parameters

• Formula: C5 H11 Cl3 Cu N6 O
• Calculated formula: C5 H11 Cl3 Cu N6 O
• SMILES: [Cu]1(Cl)(Cl)(Cl)[N](=C(N)N)C(=[NH2+])n2[n]1ccc2.O
• Title of publication: Co(ii/iii), Ni(ii) and Cu(ii) complexes with a pyrazole-functionalized 1,3,5-triazopentadiene: synthesis, structure and application in the oxidation of styrene to benzaldehyde
• Authors of publication: Mahmudov, Ibadulla; Gurbanov, Atash V.; Martins, Luísa M. D. R. S.; Abdullayev, Yusif; Sujayev, Afsun; Mahmudov, Kamran T.; Pombeiro, Armando J. L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 22
• Pages of publication: 10826 - 10833
• a: 24.4255 ± 0.0004 Å
• b: 8.7187 ± 0.0001 Å
• c: 13.6691 ± 0.0003 Å
• α: 90°
• β: 123.798 ± 0.001°
• γ: 90°
• Cell volume: 2419.01 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0174
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No