Information card for entry 7061128

Structure parameters

• Chemical name: N,N-Di-n-butyl-4-((5-methyl-1,3,4-thiadiazol-2-yl)diazenyl)aniline
• Formula: C17 H25 N5 S
• Calculated formula: C17 H25 N5 S
• 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: 9.7724 ± 0.0006 Å
• b: 14.4058 ± 0.0011 Å
• c: 14.7097 ± 0.0011 Å
• α: 60.822 ± 0.002°
• β: 88.336 ± 0.002°
• γ: 84.707 ± 0.003°
• Cell volume: 1800 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1014
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No