Information card for entry 4321557

Structure parameters

• Common name: [Cu2(TBAN)(1-Me-Im)2](OTf)2
• Formula: C52 H58 Cu2 F6 N8 O7 S2
• Calculated formula: C52 H48 Cu2 F6 N8 O7 S2
• SMILES: [Cu]12([Cu]3([n]4c(ccc5ccc([n]1c45)C[N]2(Cc1ccccc1)Cc1ccccc1)C[N]3(Cc1ccccc1)Cc1ccccc1)[n]1cn(cc1)C)[n]1cn(cc1)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O(CC)CC
• Title of publication: Synthesis and Characterization of Several Dicopper(I) Complexes and a Spin-Delocalized Dicopper(I,II) Mixed-Valence Complex Using a 1,8-Naphthyridine-Based Dinucleating Ligand
• Authors of publication: Chuan He; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 5225 - 5231
• a: 11.8651 ± 0.0002 Å
• b: 12.5037 ± 0.0002 Å
• c: 20.9961 ± 0.0004 Å
• α: 72.875 ± 0.001°
• β: 88.507 ± 0.001°
• γ: 68.779 ± 0.001°
• Cell volume: 2763.61 ± 0.09 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 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 all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No