Information card for entry 4347131

Structure parameters

• Formula: C58 H72 B2 Cl4 Cu6 N12 P2 S8 W2
• Calculated formula: C58 H72 B2 Cl4 Cu6 N12 P2 S8 W2
• SMILES: c1c(C)[n]2[W]345678([n]9c(cc(n9[BH](n2c1C)n1c(C)cc(C)[n]81)C)C)[S]1[Cu]5([S]3[Cu]6([S]4[Cu]71Cl)S=P(c1ccccc1)(c1ccccc1)CCCCP(=[S][Cu]12[S]3[W]456782([n]2c(cc(C)n2[BH](n2c(C)cc([n]62)C)n2[n]7c(cc2C)C)C)[S]([Cu]34Cl)[Cu]5([S]18)Cl)(c1ccccc1)c1ccccc1)Cl
• 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: 11.8352 ± 0.0006 Å
• b: 13.1013 ± 0.0007 Å
• c: 14.2767 ± 0.0006 Å
• α: 101.059 ± 0.004°
• β: 99.45 ± 0.004°
• γ: 108.508 ± 0.005°
• Cell volume: 1999.06 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No