Information card for entry 4332198

Structure parameters

• Formula: C84 H70 Cu6 N8 P2 S6 W2
• Calculated formula: C84 H70 Cu6 N8 P2 S6 W2
• SMILES: C1#[N][Cu]23(C#N)[S]4[W]56789%10%113([c]3([c]5([c]6([c]8([c]73C)C)C)C)C)[S]2[Cu]9(C#N)[S]%11[Cu]4%10C#[N][Cu]23([S]4[W]56789%10%112([c]2([c]6([c]5([c]8([c]72C)C)C)C)C)[S]([Cu]149)[Cu]%11(C#N)[S]3%10)C#N.n1ccc(cc1)c1ccncc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Construction of [(η5-C5Me5)WS3Cu3]-Based Supramolecular Compounds from Preformed Incomplete Cubane-Like Clusters [PPh4][(η5-C5Me5)WS3(CuX)3] (X = CN, Br)
• Authors of publication: Xu, Qing-Feng; Chen, Jin-Xiang; Zhang, Wen-Hua; Ren, Zhi-Gang; Li, Hong-Xi; Zhang, Yong; Lang, Jian-Ping
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 10
• Pages of publication: 4055 - 4064
• a: 9.964 ± 0.002 Å
• b: 14.49 ± 0.003 Å
• c: 16.071 ± 0.003 Å
• α: 78.13 ± 0.03°
• β: 83.88 ± 0.03°
• γ: 77.82 ± 0.03°
• Cell volume: 2214.7 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No