Information card for entry 4300842

Structure parameters

• Formula: C83 H77 Cu3 I3 N P6 S
• Calculated formula: C83 H77 Cu3 I3 N P6 S
• SMILES: [Cu]12345[Cu]67([Cu]1(I)(Sc1[nH+]cccc1)([P](CC[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CC[P]7(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([I]2[I]36)[P](CC[P]4(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Versatility of Heterocyclic Thioamides in the Construction of a Trinuclear Cluster [Cu3I3(dppe)3(SC5H4NH)] and CuILinear Polymers {Cu6(SC5H4NH)6I6}n.2nCH3CN and {CuI6(SC3H6N2)6X6}n (X = Br, I)
• Authors of publication: Tarlok S. Lobana; Ritu Sharma; Renu Sharma; Sheetal Mehra; Alfonso Castineiras; Peter Turner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 1914 - 1921
• 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