Information card for entry 7028669

Structure parameters

• Formula: C52 H59 B Cu2 F6 N11 P3 S3 W
• Calculated formula: C52 H59 B Cu2 F6 N11 P3 S3 W
• SMILES: [W]123456(S[Cu]786[P](c6ccccc6)(c6ccccc6)CN(c6ncccc6)C[P](c6ccccc6)(c6ccccc6)[Cu]58([S]17)S2)[n]1n(c(C)cc1C)[BH](n1[n]3c(cc1C)C)n1[n]4c(cc1C)C.[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC
• Title of publication: Six [Tp*WS3Cu2]-based clusters derived from [Et4N][Tp*WS3], Cu(i) salts and phosphine ligands: syntheses, structures and enhanced third-order NLO properties.
• Authors of publication: Zhou, Li-Kuan; Liu, Quan; Zhao, Xin; Hu, Fei-Long; Liu, Shu-Chen; Ren, Zhi-Gang; Sun, Zhen-Rong; Lang, Jian-Ping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 12
• Pages of publication: 4734 - 4744
• a: 12.9289 ± 0.0005 Å
• b: 14.5593 ± 0.0005 Å
• c: 16.3703 ± 0.0006 Å
• α: 89.523 ± 0.001°
• β: 89.663 ± 0.001°
• γ: 71.548 ± 0.001°
• Cell volume: 2922.94 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No