Information card for entry 4316158

Structure parameters

• Formula: C96 H156 B Cu5 F4 N16 S8
• Calculated formula: C96 H156 B Cu5 F4 N16 S8
• SMILES: [B](F)(F)(F)[F-].c1(cc(C(C)(C)C)n2C(C3=[S]4[Cu]([n]12)SC1C(n2c(cc(C(C)(C)C)[n]2[Cu]2[S]=1[Cu]14[S]4=C(C(n5c(cc(C(C)(C)C)[n]5[Cu]4[S]=C4C(n5c(cc(C(C)(C)C)[n]5[Cu](S3)[S]14)C(C)(C)C)n1c(cc(C(C)(C)C)n1)C(C)(C)C)C(C)(C)C)n1c(cc(C(C)(C)C)n1)C(C)(C)C)S2)C(C)(C)C)n1c(cc(C(C)(C)C)n1)C(C)(C)C)n1c(cc(C(C)(C)C)n1)C(C)(C)C)C(C)(C)C
• Title of publication: Li+, Cu+, and Ag+ Oligonuclear Structures with the Sterically Demanding Bis(3,5-tertbutylpyrazol-1-yl)dithioacetate Heteroscorpionate Ligand
• Authors of publication: Irene Bassanetti; Marcello Gennari; Luciano Marchiò; Mattia Terenghi; Lisa Elviri
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7007 - 7015
• a: 20.83 ± 0.003 Å
• b: 20.83 ± 0.003 Å
• c: 13.27 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5757.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No