Information card for entry 4341090

Structure parameters

• Formula: C10 H12 Cl2 N4 O2 Zn
• Calculated formula: C10 H12 Cl2 N4 O2 Zn
• SMILES: [Zn]1(Cl)(Cl)[NH]=C(O[N]1=C(N)C)NC(=O)c1ccccc1
• Title of publication: Zinc(II)-Mediated Nitrile-Amidoxime Coupling Gives New Insights into H(+)-Assisted Generation of 1,2,4-Oxadiazoles.
• Authors of publication: Bolotin, Dmitrii S.; Kulish, Kirill I.; Bokach, Nadezhda A.; Starova, Galina L.; Gurzhiy, Vladislav V.; Kukushkin, Vadim Yu
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 10312 - 10324
• a: 7.1856 ± 0.0008 Å
• b: 9.5278 ± 0.001 Å
• c: 11.3728 ± 0.0009 Å
• α: 106.485 ± 0.008°
• β: 106.955 ± 0.009°
• γ: 102.763 ± 0.009°
• Cell volume: 673.88 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No