Information card for entry 7055950

Structure parameters

• Formula: C11 H15 F3 N4 O4 S
• Calculated formula: C11 H15 F3 N4 O4 S
• SMILES: S(=O)(=O)(C(F)(F)F)[O-].O(N=C(N)c1ccccc1)C(=[NH2+])N(C)C
• 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: 16.7859 ± 0.0005 Å
• b: 8.3599 ± 0.0002 Å
• c: 21.9907 ± 0.0005 Å
• α: 90°
• β: 90.745 ± 0.002°
• γ: 90°
• Cell volume: 3085.66 ± 0.14 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: 0.063
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No