Information card for entry 7023647

Structure parameters

• Chemical name: bis(1,2-diaminoethane)copper(II) trifluoromethanesulfonate
• Formula: C6 H16 Cu F6 N4 O6 S2
• Calculated formula: C6 H16 Cu F6 N4 O6 S2
• SMILES: [Cu]12(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([NH2]CC[NH2]1)[NH2]CC[NH2]2
• Title of publication: Structure, EPR/ENDOR and DFT characterisation of a [Cu(II)(en)2](OTf)2 complex.
• Authors of publication: Carter, Emma; Hazeland, E. Louise; Murphy, Damien M.; Ward, Benjamin D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 42
• Pages of publication: 15088 - 15096
• a: 16.7332 ± 0.0006 Å
• b: 10.315 ± 0.0004 Å
• c: 20.3164 ± 0.0014 Å
• α: 90°
• β: 101.664 ± 0.007°
• γ: 90°
• Cell volume: 3434.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No