Information card for entry 7055947

Structure parameters

• Formula: C24 H32 Cl2 F6 N8 O9 S2 Zn
• Calculated formula: C24 H32 Cl2 F6 N8 O9 S2 Zn
• SMILES: [Zn]12([NH]=C(O[N]1=C(N)c1c(Cl)cccc1)N(C)C)([NH]=C(N(C)C)O[N]2=C(N)c1c(Cl)cccc1)[OH]CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 8.7052 ± 0.0005 Å
• b: 12.9506 ± 0.0006 Å
• c: 17.0474 ± 0.0007 Å
• α: 108.023 ± 0.004°
• β: 90.814 ± 0.004°
• γ: 95.484 ± 0.004°
• Cell volume: 1817.27 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No