Information card for entry 7061833

Structure parameters

• Formula: C48 H48 N10 O9 S3
• Calculated formula: C48 H48 N10 O9 S3
• Title of publication: Synthesis and computationally assisted spectroscopic study of tautomerism in 3-(phenyl(2-arylhydrazineylidene)methyl)quinoxalin-2(1H)-ones
• Authors of publication: Katsyuba, Sergey A.; Mustakimova, Liliya V.; Gerasimova, Tatiana P.; Burganov, Timur I.; Sirazieva, Aisylu R.; Voronina, Julia K.; Shamsutdinova, Leisan R.; Rizvanov, Il’dar Kh.; Mamedov, Vakhid A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 37
• Pages of publication: 17889 - 17902
• a: 8.847 ± 0.003 Å
• b: 12.275 ± 0.004 Å
• c: 13.189 ± 0.004 Å
• α: 62.387 ± 0.007°
• β: 72.388 ± 0.009°
• γ: 73.176 ± 0.008°
• Cell volume: 1190.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No