Information card for entry 4325050

Structure parameters

• Formula: C30 H44 B2 Cu8 I6 N12 S6 W2
• Calculated formula: C30 H44 B2 Cu8 I6 N12 S6 W2
• SMILES: [BH]12n3[n]([W]45678([n]9c(C)cc(n19)C)([n]1n2c(cc1C)C)[S]1[Cu]29%106[S]5[Cu]5689[S]4[Cu]7125[I]1[Cu]24([I]5[Cu]789%11[S]%12[W]%13%14%15%16%178([n]8c(C)cc(C)n8[BH](n8c(cc(C)[n]%138)C)n8[n]%14c(C)cc8C)[S]7[Cu]7%11%17([I][Cu]145[I]%10)[S]%15[Cu]9%12%167[I]2)[I]6)c(C)cc3C
• Title of publication: Construction of Halide-Bridged Tungsten-Copper-Sulfide Double Cubanelike Clusters from a New Precursor [(Tp*WS2)2(μ-S2)]
• Authors of publication: Li-Pei Wei; Zhi-Gang Ren; Lian-Wen Zhu; Wen-Yan Yan; Sha Sun; Hui-Fang Wang; Jian-Ping Lang; Zhen-Rong Sun
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4493 - 4502
• a: 10.737 ± 0.002 Å
• b: 11.346 ± 0.002 Å
• c: 13.669 ± 0.003 Å
• α: 65.96 ± 0.03°
• β: 69.89 ± 0.03°
• γ: 79.8 ± 0.03°
• Cell volume: 1426.7 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1383
• Residual factor for significantly intense reflections: 0.1327
• Weighted residual factors for significantly intense reflections: 0.3363
• Weighted residual factors for all reflections included in the refinement: 0.3457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No