Information card for entry 7056694

Structure parameters

• Formula: C13 H19 Cl2 Cu N3 O
• Calculated formula: C13 H19 Cl2 Cu N3 O
• SMILES: c12ccccc1C=[N]1CC[N]3(CC[NH2+]CC3)[Cu]1(O2)(Cl)Cl
• Title of publication: Syntheses and characterization of monobasic tridentate Cu(ii) Schiff-base complexes for efficient oxidation of 3,5-di-tert-butylcatechol and oxidative bromination of organic substrates
• Authors of publication: Kumari, Sweta; Mahato, Arun Kumar; Maurya, Abhishek; Singh, Vijay Kumar; Kesharwani, Neha; Kachhap, Payal; Koshevoy, Igor O.; Haldar, Chanchal
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 22
• Pages of publication: 13625 - 13646
• a: 11.8119 ± 0.0004 Å
• b: 13.0851 ± 0.0004 Å
• c: 13.4912 ± 0.0004 Å
• α: 90.401 ± 0.001°
• β: 91.035 ± 0.001°
• γ: 107.506 ± 0.002°
• Cell volume: 1988.13 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No