Information card for entry 4114287

Structure parameters

• Formula: C37 H35 Cu3 N3 P S3 W
• Calculated formula: C37 H35 Cu3 N3 P S3 W
• SMILES: [W]123456789([Cu]%10%11([Cu]2([S]4%11)([S]5[Cu]1([S]3%10)C#N)C#N)C#N)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Assembly of a Supramolecular Cube, [(Cp*WS3Cu3)8Cl8(CN)12Li4] from a Preformed Incomplete Cubane-like Compound [PPh4][Cp*WS3(CuCN)3]
• Authors of publication: Jian-Ping Lang; Qing-Feng Xu; Zhong-Ning Chen; Brendan F. Abrahams
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 12682 - 12683
• a: 9.716 ± 0.007 Å
• b: 13.917 ± 0.009 Å
• c: 14.745 ± 0.01 Å
• α: 101.404 ± 0.011°
• β: 98.752 ± 0.011°
• γ: 91.087 ± 0.009°
• Cell volume: 1929 ± 2 ų
• Cell temperature: 193.1 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 significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No