Information card for entry 7056232

Structure parameters

• Common name: tetrazol ylselanyl methyl (p-tolyl) oxadiazole
• Chemical name: 2-((1H-tetrazol-5-ylselanyl)methyl)-5-(p-tolyl)-1,3,4-oxadiazole
• Formula: C11 H10 N6 O Se
• Calculated formula: C11 H10 N6 O Se
• SMILES: [Se](c1[nH]nnn1)Cc1oc(nn1)c1ccc(cc1)C
• Title of publication: Synthesis and electrochemical and antioxidant properties of chalcogenocyanateoxadiazole and 5-heteroarylchalcogenomethyl-1H-tetrazole derivatives
• Authors of publication: Leal, Julliano Guerin; Sauer, André Carpes; Mayer, João Cândido Pilar; Stefanello, Sílvio Terra; Gonçalves, Debora Farina; Soares, FAA; Iglesias, Bernardo Almeida; Back, Davi Fernando; Rodrigues, Oscar E. D.; Dornelles, Luciano
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 13
• Pages of publication: 5875 - 5883
• a: 6.246 ± 0.002 Å
• b: 23.899 ± 0.007 Å
• c: 8.301 ± 0.002 Å
• α: 90°
• β: 97.582 ± 0.013°
• γ: 90°
• Cell volume: 1228.3 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No