Information card for entry 7055946

Structure parameters

• Formula: C18 H20 Cl2 N4 O6 Zn
• Calculated formula: C18 H20 Cl2 N4 O6 Zn
• SMILES: [Zn](OC(=O)C)(OC(=O)C)([N](O)=C(N)c1ccccc1Cl)[N](O)=C(N)c1c(Cl)cccc1
• Title of publication: Trinuclear (aminonitrone)ZnII complexes as key intermediates in zinc(ii)-mediated generation of 1,2,4-oxadiazoles from amidoximes and nitriles
• Authors of publication: Bolotin, Dmitrii S.; Il'in, Mikhail V.; Novikov, Alexander S.; Bokach, Nadezhda A.; Suslonov, Vitalii V.; Kukushkin, Vadim Yu.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 5
• Pages of publication: 1940
• a: 32.755 ± 0.0017 Å
• b: 10.5714 ± 0.0005 Å
• c: 13.5063 ± 0.0006 Å
• α: 90°
• β: 110.305 ± 0.004°
• γ: 90°
• Cell volume: 4386.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No