Information card for entry 4347253

Structure parameters

• Formula: C18 H16 Cl N2 O4 Re S
• Calculated formula: C18 H16 Cl N2 O4 Re S
• SMILES: [Re]12(Cl)(=O)(Oc3c(cccc3)C3SCC[N]1=3)Oc1c(cccc1)C1OCC[N]2=1
• 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: 9.2555 ± 0.0008 Å
• b: 8.0421 ± 0.0007 Å
• c: 24.075 ± 0.002 Å
• α: 90°
• β: 94.944 ± 0.004°
• γ: 90°
• Cell volume: 1785.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0298
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No