Information card for entry 4339199

Structure parameters

• Formula: C24 H42 B Cu N8 O S3 W
• Calculated formula: C24 H42 B Cu N8 O S3 W
• SMILES: [W]1234([Cu](S1)(S2)N=C=S)(=O)[n]1n(c(cc1C)C)[BH](n1[n]3c(cc1C)C)n1[n]4c(cc1C)C.[N+](CC)(CC)(CC)CC
• 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: 17.254 ± 0.004 Å
• b: 18.011 ± 0.004 Å
• c: 20.956 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6512 ± 2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.1943
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.343
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No