Information card for entry 2236613

Structure parameters

• Chemical name: Hexakis(μ~3~-1-methylthiourea- κ^3^<i>S</i>:<i>S</i>:<i>S</i>)hexakis[iodidocopper(I)]
• Formula: C12 H36 Cu6 I6 N12 S6
• Calculated formula: C12 H36 Cu6 I6 N12 S6
• SMILES: I[Cu]12[S]3(=C(N)NC)[Cu]4(I)[S]5(=C(N)NC)[Cu]6(I)[S]1(=C(N)NC)[Cu]1(I)[S]6(=C(N)NC)[Cu]5(I)[S]4(=C(N)NC)[Cu]3(I)[S]21=C(N)NC
• Title of publication: Hexakis(μ~3~-1-methylthiourea-κ^3^<i>S</i>:<i>S</i>:<i>S</i>)hexakis[iodidocopper(I)]
• Authors of publication: Ahmad, Saeed; Mufakkar, Muhammad; Khan, Islam Ullah; Fun, Hoong-Kun; Waheed, Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: m1405 - m1406
• a: 21.7517 ± 0.0001 Å
• b: 21.7517 ± 0.0001 Å
• c: 7.6269 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3125.11 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes