Information card for entry 4312618

Structure parameters

• Formula: C83 H77 Cu3 I3 N P6 S
• Calculated formula: C83 H77 Cu3 I3 N P6 S
• SMILES: [Cu]123[I][Cu]([P](c4ccccc4)(c4ccccc4)CC[P](c4ccccc4)(c4ccccc4)[Cu](I)([S]=c4[nH]cccc4)[P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([I]2)[P](CC[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Construction of a Novel Copper(I) Chain Polymer of Hexanuclear Cu6(2-SC5H4NH)6I6 Cores with A New (μ3-S) Mode of Bonding of Pyridine-2-thione and of an Unusual Triangular Cu3I3(dppe)3(2-SC5H4NH) Cluster
• Authors of publication: Tarlok S. Lobana; Ritu Sharma; Elena Bermejo; Alfonso Castineiras
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 7728 - 7730
• a: 11.6109 ± 0.0018 Å
• b: 23.191 ± 0.004 Å
• c: 32.917 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8864 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1814
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.2126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.822
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No