Information card for entry 4347793

Structure parameters

• Formula: C40 H44 F6 N6 O8 Re S2
• Calculated formula: C38 H36 F6 N6 O6 Re S2
• 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: 13.18 ± 0.002 Å
• b: 19.315 ± 0.003 Å
• c: 17.588 ± 0.002 Å
• α: 90°
• β: 95.874 ± 0.002°
• γ: 90°
• Cell volume: 4453.9 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No