Information card for entry 7223276

Structure parameters

• Formula: C6 H12 Cu I N2 S
• Calculated formula: C6 H12 Cu I N2 S
• Title of publication: Chemistry of heterocyclic-2-thiones: in situ generated 1-(4,5-dihydro-3-alkyl-imidazolidin-2-yl)-3-alkyl-imidazolidine-2-thione and triiodide form novel mixed valent CuI-II /CuII complexes
• Authors of publication: Lobana, Tarlok Singh; Sultana, Razia; Castineiras, Alfonso
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 5.6588 ± 0.0014 Å
• b: 13.432 ± 0.003 Å
• c: 13.249 ± 0.003 Å
• α: 90°
• β: 100.013 ± 0.003°
• γ: 90°
• Cell volume: 991.7 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No