Information card for entry 2020689

Structure parameters

• Chemical name: 5-Methyl-<i>N</i>-(prop-2-en-1-yl)-1,3,4-thiadiazol-2-amine
• Formula: C6 H9 N3 S
• Calculated formula: C6 H9 N3 S
• Title of publication: Ligand-forced dimerization of copper(I)‒olefin complexes bearing a 1,3,4-thiadiazole core
• Authors of publication: Ardan, Bohdan; Kinzhybalo, Vasyl; Slyvka, Yurii; Shyyka, Olga; Luk`yanov, Mykhaylo; Lis, Tadeusz; Mys`kiv, Marian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 36 - 46
• a: 8.843 ± 0.003 Å
• b: 17.485 ± 0.005 Å
• c: 5.041 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 779.4 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes