Information card for entry 7061129

Structure parameters

• Chemical name: 5-((4-(Di-n-butylamino)phenyl)diazenyl)-1,3,4-thiadiazole-2-carbaldehyde
• Formula: C17 H23 N5 O S
• Calculated formula: C17 H23 N5 O S
• SMILES: s1c(/N=N/c2ccc(N(CCCC)CCCC)cc2)nnc1C=O
• Title of publication: Azo dyes containing 1,3,4-thiadiazole fragment: synthesis and properties
• Authors of publication: Selivanova, Galina; Skolyapova, Alexandrina; Wang, Jiaying; Karpova, Elena; Shundrina, Inna; Bagryanskaya, Irina; Amosov, Evgeny
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 1929 - 1942
• a: 5.2794 ± 0.0007 Å
• b: 20.596 ± 0.003 Å
• c: 16.72 ± 0.002 Å
• α: 90°
• β: 98.645 ± 0.005°
• γ: 90°
• Cell volume: 1797.4 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1085
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No