Information card for entry 1100965

Structure parameters

• Formula: C50 H40 Cu2 N2 P2 S4 W
• Calculated formula: C50 H40 Cu2 N2 P2 S4 W
• SMILES: [W]1234([Cu](S1)(S2)C#N)[Cu](S3)(S4)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Acetic Acid Induced Self-Assembly of Supramolecular Compounds [Et4N]3[(WS4Cu2)2(μ-CN)3].2MeCN and [PPh4][WS4Cu3(μ-CN)2].MeCN from Preformed Clusters [A]2[WS4(CuCN)2] (A = Et4N, PPh4)
• Authors of publication: Jian-Ping Lang; Chang-Mei Jiao; Shan-Bao Qiao; Wen-Hua Zhang; Brendan F. Abrahams
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3664 - 3668
• a: 12.7724 ± 0.0004 Å
• b: 14.3104 ± 0.0007 Å
• c: 15.4164 ± 0.0006 Å
• α: 70.926 ± 0.013°
• β: 65.352 ± 0.011°
• γ: 88.35 ± 0.02°
• Cell volume: 2401.4 ± 0.4 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: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No