Information card for entry 4347254

Structure parameters

• Formula: C19 H18 F3 N2 O9 Re S
• Calculated formula: C19 H18 F3 N2 O9 Re S
• SMILES: [Re]12(=O)(Oc3c(cccc3)C3OCC[N]1=3)(Oc1c(cccc1)C1OCC[N]2=1)[OH2].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Configuration Control in the Synthesis of Homo- and Heteroleptic Bis(oxazolinylphenolato/thiazolinylphenolato) Chelate Ligand Complexes of Oxorhenium(V): Isomer Effect on Ancillary Ligand Exchange Dynamics and Implications for Perchlorate Reduction Catalysis.
• Authors of publication: Liu, Jinyong; Wu, Dimao; Su, Xiaoge; Han, Mengwei; Kimura, Susana Y.; Gray, Danielle L.; Shapley, John R.; Abu-Omar, Mahdi M; Werth, Charles J.; Strathmann, Timothy J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 2597 - 2611
• a: 11.8818 ± 0.0003 Å
• b: 13.6186 ± 0.0004 Å
• c: 14.7507 ± 0.0004 Å
• α: 108.162 ± 0.001°
• β: 93.386 ± 0.001°
• γ: 99.329 ± 0.001°
• Cell volume: 2222.61 ± 0.11 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 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: 0.0189
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No