Information card for entry 7113190

Structure parameters

• Formula: C50 H40 Cu2 F12 N12 O5 P2
• Calculated formula: C50 H40 Cu2 F12 N12 O5 P2
• SMILES: [Cu]1234[n]5ccccc5c5[n]1c(ccc5)C(=O)N2C(=O)c1[n]2[Cu]56([n]7c(c2ccc1)cccc7)N(C(=O)c1[n]4c(c2[n]3cccc2)ccc1)C(=O)c1[n]5c(ccc1)c1[n]6cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N.CC#N.C(C)O
• Title of publication: Minimal structural reorganisation in the electrochemical oxidation of a dinuclear, double helical Cu(I) complex of a triazine-based pentadentate ligand
• Authors of publication: Medlycott, Elaine A.; Hanan, Garry S.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 46
• Pages of publication: 4884 - 4886
• a: 11.458 ± 0.0012 Å
• b: 11.838 ± 0.0012 Å
• c: 21.346 ± 0.002 Å
• α: 96.286 ± 0.004°
• β: 103.165 ± 0.004°
• γ: 110.023 ± 0.004°
• Cell volume: 2592.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0721
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7102304
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No