Information card for entry 2201237

Structure parameters

• Common name: [Cu(trifac)2(dabcoCH2Cl)2][BF4]2
• Formula: C24 H36 B2 Cl2 Cu F14 N4 O4
• Calculated formula: C24 H36 B2 Cl2 Cu F14 N4 O4
• SMILES: [B](F)(F)(F)[F-].C1(=CC(=[O][Cu]2(O1)OC(=CC(=[O]2)C)C(F)(F)F)C)C(F)(F)F.ClC[N+]12CCN(CC1)CC2.[B](F)(F)(F)[F-].C1C[N+]2(CCN1CC2)CCl
• Title of publication: Bis(1-chloromethyldiazabicyclo[2.2.2]octane-κ<i>N</i>^4^)bis(trifluoropentane-2,4-dionato)copper(II) bis(tetrafluoroborate)
• Authors of publication: Twamley, Brendan; Gupta, O. D.; Shreeve, Jean'ne M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: m663 - m665
• a: 10.0098 ± 0.0012 Å
• b: 15.1046 ± 0.0018 Å
• c: 11.5086 ± 0.0014 Å
• α: 90°
• β: 106.5 ± 0.02°
• γ: 90°
• Cell volume: 1668.4 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes