Information card for entry 7018730

Structure parameters

• Formula: C67 H65 Cl2 Cu F3 N6 O13
• Calculated formula: C67 H65 Cl2 Cu F3 N6 O13
• SMILES: [Cu]12([n]3ccccc3/C=N/[C@H](c3ccccc3)COCc3ccc(F)cc3)([N](=Cc3[n]1cccc3)[C@H](c1ccccc1)COCc1ccc(F)cc1)[n]1ccccc1C=[N]2[C@H](c1ccccc1)COCc1ccc(F)cc1.O=C(OCC)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Jahn-Teller effects on π-stacking and stereoselectivity in the phenylethaniminopyridine tris-chelates Cu(NN')(3)(2+).
• Authors of publication: Howson, Suzanne E.; Chmel, Nikola P.; Clarkson, Guy J.; Deeth, Robert J.; Simpson, Daniel H.; Scott, Peter
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 15
• Pages of publication: 4477 - 4483
• a: 11.5499 ± 0.001 Å
• b: 14.8223 ± 0.0008 Å
• c: 19.2382 ± 0.0018 Å
• α: 90°
• β: 105.224 ± 0.009°
• γ: 90°
• Cell volume: 3177.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No