Information card for entry 4320555

Structure parameters

• Formula: C25 H48 Br4 Cu F6 P7 S4 W3
• Calculated formula: C25 H48 Br4 Cu F6 P7 S4 W3
• SMILES: [W]123([S]4[W]56([S]7[W]8([S]1[Cu]47Br)([S]26)(Br)[P](C)(C)CC[P]8(C)C)(Br)[P](C)(C)CC[P]5(C)C)(Br)[P](C)(C)CC[P]3(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, Structure, and Optical-Limiting Properties of Heterobimetallic [M3CuS4] Cuboidal Clusters (M = Mo or W) with Terminal Phosphine Ligands
• Authors of publication: Marta Feliz; Juan M. Garriga; Rosa Llusar; Santiago Uriel; Mark G. Humphrey; Nigel T. Lucas; Marek Samoc; Barry Luther-Davies
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6132 - 6138
• a: 12.7906 ± 0.0006 Å
• b: 23.5941 ± 0.0011 Å
• c: 16.3734 ± 0.0007 Å
• α: 90°
• β: 90.359 ± 0.001°
• γ: 90°
• Cell volume: 4941.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0784
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No