Information card for entry 7001164

Structure parameters

• Formula: C54 H92 B2 Cl4 Cu4 N18 S10 W2
• Calculated formula: C54 H92 B2 Cl4 Cu4 N18 S10 W2
• SMILES: Cc1[n]2[W]34567([n]8c(cc(n8[BH](n2c(C)c1)n1[n]3c(C)cc1C)C)C)S[Cu]127([N]#CS[Cu]378([N]#CS2)S[W]29%10%117([n]7c(cc(C)n7[BH](n7c(C)cc([n]27)C)n2[n]9c(cc2C)C)C)[S]3[Cu]8%11(N=C=S)S%10)[S]4[Cu]61(N=C=S)S5.[N+](CC)(CC)(CC)CC.C(CCl)Cl.[N+](CC)(CC)(CC)CC.C(CCl)Cl
• Title of publication: Stepwise addition of CuNCS onto [Et4N][Tp*WS3]: Design, syntheses, structures and third-order nonlinear optical properties
• Authors of publication: Wei, Zhen-Hong; Li, Hong-Xi; Ren, Zhi-Gang; Lang, Jian-Ping; Zhang, Yong; Sun, Zhen-Rong
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 18
• Pages of publication: 3425 - 3433
• a: 11.076 ± 0.002 Å
• b: 16.195 ± 0.003 Å
• c: 23.192 ± 0.005 Å
• α: 90°
• β: 99.2 ± 0.03°
• γ: 90°
• Cell volume: 4106.6 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0721
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No