Information card for entry 4347128

Structure parameters

• Formula: C71 H77 B Cl2 Cu4 F6 N7 P5 S3 W
• Calculated formula: C71 H77 B Cl2 Cu4 F6 N7 P5 S3 W
• SMILES: [W]1234567([Cu]89%10%11%12[Cu]%13%14%151([Cu]128([Cl]9%13[Cu]([Cl]1)([P](CCC[P]%12(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CCC[P]%15(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([S]3%10)[S]5%14)[S]4%11)[n]1n(c(C)cc1C)[BH](n1[n]6c(cc1C)C)n1[n]7c(cc1C)C.[P](F)(F)(F)(F)(F)[F-].N#CC
• 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: 14.7481 ± 0.0003 Å
• b: 17.1976 ± 0.0005 Å
• c: 17.689 ± 0.0004 Å
• α: 94.476 ± 0.002°
• β: 114.079 ± 0.002°
• γ: 103.481 ± 0.002°
• Cell volume: 3906.75 ± 0.19 ų
• Cell temperature: 291.47 ± 0.1 K
• Ambient diffraction temperature: 291.47 ± 0.02 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: 0.0678
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No