Information card for entry 4324309

Structure parameters

• Formula: C12 H13 N3 O6
• Calculated formula: C12 H13 N3 O6
• SMILES: c1(cc(ccc1N/N=C(C(=O)C)\C(=O)OCC)N(=O)=O)O
• Title of publication: Ortho-Hydroxyphenylhydrazo-β-Diketones: Tautomery, Coordination Ability, and Catalytic Activity of Their Copper(II) Complexes toward Oxidation of Cyclohexane and Benzylic Alcohols
• Authors of publication: Maximilian N. Kopylovich; Kamran T. Mahmudov; M. Fátima C. Guedes da Silva; Paweł J. Figiel; Yauhen Yu. Karabach; Maxim L. Kuznetsov; Konstantin V. Luzyanin; Armando J. L. Pombeiro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 918 - 931
• a: 22.278 ± 0.003 Å
• b: 13.1202 ± 0.0016 Å
• c: 4.6379 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1355.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.142
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No