Information card for entry 7055951

Structure parameters

• Formula: C18 H22 N4 O6 Zn
• Calculated formula: C18 H22 N4 O6 Zn
• SMILES: [Zn](OC(=O)C)(OC(=O)C)([N](O)=C(N)c1ccccc1)[N](O)=C(N)c1ccccc1
• 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: 11.955 ± 0.002 Å
• b: 17.5685 ± 0.0011 Å
• c: 15.782 ± 0.003 Å
• α: 90°
• β: 139.46 ± 0.04°
• γ: 90°
• Cell volume: 2154.5 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No