Information card for entry 2022368

Structure parameters

• Chemical name: 5-[(Prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
• Formula: C5 H7 N3 S2
• Calculated formula: C5 H7 N3 S2
• Title of publication: Synthesis, structure and computational study of 5-[(prop-2-en-1-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (<i>Pesta</i>) and its heterometallic π,σ-complex [Cu~2~FeCl~2~(<i>Pesta</i>)~4~][FeCl~4~]
• Authors of publication: Slyvka, Yurii; Kinzhybalo, Vasyl; Shyyka, Olga; Mys'kiv, Marian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 249 - 256
• a: 6.088 ± 0.003 Å
• b: 7.826 ± 0.003 Å
• c: 8.623 ± 0.003 Å
• α: 79.8 ± 0.03°
• β: 72.96 ± 0.03°
• γ: 80.62 ± 0.03°
• Cell volume: 383.9 ± 0.3 ų
• Cell temperature: 160.15 K
• Ambient diffraction temperature: 160.15 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: 0.0462
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes