Information card for entry 7028666

Structure parameters

• Formula: C33 H37 B Br Cu2 N6 P S3 W
• Calculated formula: C33 H37 B Br Cu2 N6 P S3 W
• SMILES: [W]123456([Cu]7([Cu]1(S3)([S]47)[P](c1ccccc1)(c1ccccc1)c1ccccc1)(Br)S2)[n]1n(c(C)cc1C)[BH](n1[n]5c(cc1C)C)n1[n]6c(cc1C)C
• 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: 11.3258 ± 0.0009 Å
• b: 11.3987 ± 0.0008 Å
• c: 16.8771 ± 0.0011 Å
• α: 85.284 ± 0.006°
• β: 87.65 ± 0.006°
• γ: 60.504 ± 0.008°
• Cell volume: 1890 ± 0.3 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: 0.0504
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No