Information card for entry 4347129

Structure parameters

• Formula: C57 H70 B2 Cl3 Cu6 F6 N12 P3 S8 W2
• Calculated formula: C57 H70 B2 Cl3 Cu6 F6 N12 P3 S8 W2
• SMILES: [W]1234567([Cu]89%10%11%12[Cu]%13%141([Cu]28([S]39)([S]5%13)[S]=P(CCCP(=[S][Cu]1235[W]89%13%15%16%17([Cu]%181([Cu]28([S]9%18)([S]5%15)([Cl]%11)[Cl]%14)([S]3%13)[Cl]%12)[n]1n(c(C)cc1C)[BH](n1[n]%16c(cc1C)C)n1[n]%17c(cc1C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[S]4%10)[n]1n(c(C)cc1C)[BH](n1[n]6c(cc1C)C)n1[n]7c(cc1C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Diverse Tp*-Capped W-Cu-S Clusters from One-Pot Assembly Involving in Situ Thiolation of Phosphines.
• Authors of publication: Zhao, Xin; Zhou, Feng; Liu, Quan; Chen, Qiu-Fang; Yang, Jun-Yi; Zhang, Wen-Hua; Song, Ying-Lin; Lang, Jian-Ping
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 1861 - 1871
• a: 12.3868 ± 0.0003 Å
• b: 16.7215 ± 0.0005 Å
• c: 24.5144 ± 0.0007 Å
• α: 72.905 ± 0.003°
• β: 88.959 ± 0.002°
• γ: 72.706 ± 0.002°
• Cell volume: 4620.5 ± 0.2 ų
• Cell temperature: 234 ± 2 K
• Ambient diffraction temperature: 234 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No