Information card for entry 4339196

Structure parameters

• Formula: C44 H56 B2 Cu8 N22 S12 W2
• Calculated formula: C44 H56 B2 Cu8 N22 S12 W2
• SMILES: [BH]12n3c(cc(C)[n]3[W]34567([n]8c(cc(n18)C)C)([n]1n2c(cc1C)C)[S]1[Cu]2894[Cu]4%105([N]#CS[Cu](SC#[N][Cu]612%10[S]34)[N]#CC)([N]#CS[Cu]1234[S]5[W]6%10%11%12%132([n]2c(cc(C)n2[BH](n2c(cc([n]62)C)C)n2[n]%10c(cc2C)C)C)[S]1[Cu]124%13[N]#CS[Cu](SC#[N][Cu]35%122([N]#CS9)[S]%111)[N]#CC)[S]78)C.N#CC.C(#N)C
• Title of publication: Reactions of a tungsten trisulfido complex of hydridotris(3,5-dimethylpyrazol-1-yl)borate (Tp*) [Et(4)N][Tp*WS(3)] with CuX (X = Cl, NCS, or CN): isolation, structures, and third-order NLO properties.
• Authors of publication: Wang, Jing; Sun, Zhen-Rong; Deng, Li; Wei, Zheng-Hong; Zhang, Wen-Hua; Zhang, Yong; Lang, Jian-Ping
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 26
• Pages of publication: 11381 - 11389
• a: 10.4069 ± 0.0016 Å
• b: 18.823 ± 0.003 Å
• c: 17.893 ± 0.003 Å
• α: 90°
• β: 93.876 ± 0.005°
• γ: 90°
• Cell volume: 3497 ± 1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.1868
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No