Information card for entry 4321554

Structure parameters

• Common name: [Cu2(TBAN)(MeCN)2](OTf)2
• Formula: C46 H46 Cl4 Cu2 F6 N6 O6 S2
• Calculated formula: C46 H42 Cl4 Cu2 F6 N6 O6 S2
• SMILES: c12ccc3c4[n]2[Cu]([N](C1)(Cc1ccccc1)Cc1ccccc1)([N]#CC)[Cu]1([n]4c(cc3)C[N]1(Cc1ccccc1)Cc1ccccc1)[N]#CC.FC(F)(F)S(=O)(=O)[O-].C(Cl)Cl.FC(F)(F)S(=O)(=O)[O-].C(Cl)Cl
• 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: 16.9286 ± 0.0003 Å
• b: 15.9582 ± 0.0001 Å
• c: 21.2111 ± 0.0003 Å
• α: 90°
• β: 111.557 ± 0.001°
• γ: 90°
• Cell volume: 5329.37 ± 0.13 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No