Information card for entry 2020691

Structure parameters

• Chemical name: Bis[μ-5-methyl-<i>N</i>-(prop-2-en-1-yl)-1,3,4-thiadiazol-2-amine]bis[(tetrafluoroborato)copper(I)]
• Formula: C12 H18 B2 Cu2 F8 N6 S2
• Calculated formula: C12 H18 B2 Cu2 F8 N6 S2
• SMILES: [B](F)(F)(F)[F-].c12NC[CH]3=[CH2][Cu]43[n]1[n](c(s2)C)[Cu]12[CH](CNc3[n]2[n]4c(s3)C)=[CH2]1.[B](F)(F)(F)[F-]
• 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: 7.754 ± 0.003 Å
• b: 7.965 ± 0.003 Å
• c: 10.372 ± 0.004 Å
• α: 67.57 ± 0.03°
• β: 89.99 ± 0.03°
• γ: 61.07 ± 0.03°
• Cell volume: 504.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes