Information card for entry 7223275

Structure parameters

• Formula: C16 H28 Cu3 I4 N8 S2
• Calculated formula: C16 H28 Cu3 I4 N8 S2
• SMILES: [Cu]12([S](=C3N(C)CCN3C3N(C)CC[N]1=3)[Cu]13([Cu]([I]1)([I]3)I)I)[S]=C1N(C)CCN1C1N(C)CC[N]=12
• 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: 15.7968 ± 0.0008 Å
• b: 18.0753 ± 0.0008 Å
• c: 19.9867 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5706.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No