Information card for entry 4347127

Structure parameters

• Formula: C56 H68 B2 Cl2 Cu4 N12 P2 S6 W2
• Calculated formula: C56 H68 B2 Cl2 Cu4 N12 P2 S6 W2
• SMILES: [n]12[W]34567([n]8n(c(C)cc8C)[BH](n2c(C)cc1C)n1[n]7c(cc1C)C)S[Cu]5([S]3[Cu]6(S4)Cl)[P](c1ccccc1)(c1ccccc1)CC[P](c1ccccc1)(c1ccccc1)[Cu]12S[W]34562([n]2n([BH](n7[n]4c(cc7C)C)n4[n]5c(cc4C)C)c(C)cc2C)[S]1[Cu]3(S6)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: 11.002 ± 0.0006 Å
• b: 15.1694 ± 0.0008 Å
• c: 19.7883 ± 0.0011 Å
• α: 90°
• β: 101.371 ± 0.002°
• γ: 90°
• Cell volume: 3237.7 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No