Information card for entry 4347797

Structure parameters

• Formula: C32 H22 Cl F6 N6 O6 Re S2
• Calculated formula: C32 H22 Cl F6 N6 O6 Re S2
• SMILES: c1cccc2c3cccc4[n]3[Re]35([n]12)(Cl)([n]1ccccc1c1cccc(c2cccc[n]52)[n]31)[n]1c4cccc1.FC(S(=O)(=O)[O-])(F)F.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Structural and Spectroscopic Characterization of Rhenium Complexes Containing Neutral, Monoanionic, and Dianionic Ligands of 2,2'-Bipyridines and 2,2':6,2″-Terpyridines: An Experimental and Density Functional Theory (DFT)-Computational Study.
• Authors of publication: Wang, Mei; Weyhermüller, Thomas; Bill, Eckhard; Ye, Shengfa; Wieghardt, Karl
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 5019 - 5036
• a: 14.1936 ± 0.0015 Å
• b: 12.6799 ± 0.0013 Å
• c: 22.455 ± 0.003 Å
• α: 90°
• β: 107.152 ± 0.002°
• γ: 90°
• Cell volume: 3861.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0216
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.0444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No