Information card for entry 4023400

Structure parameters

• Formula: C22 H22 Cu F6 N2 O8 S2
• Calculated formula: C22 H22 Cu F6 N2 O8 S2
• SMILES: [Cu]123([n]4c(ccc5ccc6ccc([n]1c6c45)C[C@H](O3)CC)C[C@H](O2)CC)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Synthesis, Structure, and Metal Complexation Behavior of a New Type of Functionalized Chiral Phenanthroline Derivative
• Authors of publication: Jacob M. Plummer; Jeremy A. Weitgenant; Bruce C. Noll; Joseph W. Lauher; Olaf Wiest; Paul Helquist
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3911 - 3914
• a: 14.4152 ± 0.0008 Å
• b: 11.3319 ± 0.0007 Å
• c: 17.8696 ± 0.001 Å
• α: 90°
• β: 112.636 ± 0.003°
• γ: 90°
• Cell volume: 2694.2 ± 0.3 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: 0.0673
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No