Information card for entry 2020939

Structure parameters

• Common name: Cu monomer
• Chemical name: Aqua(benzyldipicolylamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')bis(trifluoromethanesulfonato-κ<i>O</i>)copper(II) tetrahydrofuran monosolvate
• Formula: C25 H29 Cu F6 N3 O8 S2
• Calculated formula: C25 H29 Cu F6 N3 O8 S2
• SMILES: C1OCCC1.[Cu]12([OH2])[n]3ccccc3C[N]1(Cc1ccccc1)Cc1[n]2cccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 8.8133 ± 0.0019 Å
• b: 11.8 ± 0.003 Å
• c: 15.404 ± 0.003 Å
• α: 96.363 ± 0.005°
• β: 93.886 ± 0.005°
• γ: 105.518 ± 0.005°
• Cell volume: 1526.1 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1262
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.725
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No