Information card for entry 2020940

Structure parameters

• Common name: Cu dimer
• Chemical name: Bis(μ-trifluoromethanesulfonato-κ^2^<i>O</i>:<i>O</i>')bis[(benzyldipicolylamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')(trifluoromethanesulfonato-κ<i>O</i>)copper(II)]
• Formula: C42 H38 Cu2 F12 N6 O12 S4
• Calculated formula: C42 H38 Cu2 F12 N6 O12 S4
• SMILES: [Cu]123(OS(=O)(=O)C(F)(F)F)([n]4ccccc4C[N]2(Cc2[n]1cccc2)Cc1ccccc1)OS(=O)(C(F)(F)F)=[O][Cu]12(OS(=O)(=O)C(F)(F)F)([n]4ccccc4C[N]2(Cc2[n]1cccc2)Cc1ccccc1)OS(=O)(C(F)(F)F)=[O]3
• Title of publication: Mono- and dinuclear Cu^II^ complexes of the benzyldipicolylamine (BDPA) ligand: crystal structure, synthesis and characterization
• Authors of publication: Sivanesan, Dharmalingam; Youn, Min Hye; Park, Ki Tae; Kim, Hak Joo; Grace, Andrews Nirmala; Jeong, Soon Kwan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 11
• Pages of publication: 1024 - 1029
• a: 8.8793 ± 0.0005 Å
• b: 10.5542 ± 0.0006 Å
• c: 14.162 ± 0.0008 Å
• α: 103.357 ± 0.001°
• β: 94.115 ± 0.001°
• γ: 102.742 ± 0.001°
• Cell volume: 1248.9 ± 0.12 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1293
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.2585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No