Information card for entry 2022369

Structure parameters

• Chemical name: Di-μ~2~-chlorido-1:2κ^2^<i>Cl</i>;2:3κ^2^<i>Cl</i>-tetrakis[μ~2~-5-(prop-2-en-1-ylsulfanyl)-1,3,4-thiadiazol-2-amine]-1:2κ^2^<i>N</i>^4^:<i>N</i>^3^;1(η^2^),κ<i>N</i>^4^:2κ<i>N</i>^3^;2:3κ^2^<i>N</i>^3^:<i>N</i>^4^;2κ<i>N</i>^3^:3(η^2^),κ<i>N</i>^4^-dicopper(I)iron(II) tetrachloridoferrate(II)
• Formula: C20 H28 Cl6 Cu2 Fe2 N12 S8
• Calculated formula: C20 H28 Cl6 Cu2 Fe2 N12 S8
• 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: 17.65 ± 0.005 Å
• b: 10.686 ± 0.004 Å
• c: 21.107 ± 0.006 Å
• α: 90°
• β: 90.15 ± 0.03°
• γ: 90°
• Cell volume: 3981 ± 2 ų
• Cell temperature: 99.98 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes