Information card for entry 4347248

Structure parameters

• Formula: C25 H24 Cl N2 O5 Re
• Calculated formula: C25 H24 Cl N2 O5 Re
• SMILES: [Re]12(Cl)(=O)(Oc3c(cccc3)C3OCC[N]1=3)Oc1c(cccc1)C1OCC[N]2=1.c1(ccccc1)C
• 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: 17.5402 ± 0.0006 Å
• b: 7.427 ± 0.0002 Å
• c: 19.393 ± 0.0006 Å
• α: 90°
• β: 110.2 ± 0.001°
• γ: 90°
• Cell volume: 2370.96 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0217
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No