Information card for entry 7055949

Structure parameters

• Formula: C9 H19 F3 N4 O4 S
• Calculated formula: C9 H19 F3 N4 O4 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.O(N=C(N)C(C)(C)C)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: 11.8893 ± 0.0013 Å
• b: 18.4419 ± 0.0014 Å
• c: 7.2746 ± 0.0007 Å
• α: 90°
• β: 103.177 ± 0.011°
• γ: 90°
• Cell volume: 1553 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.074
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No