Information card for entry 4345029

Structure parameters

• Formula: C20 H20 Cl N2 O5 Re
• Calculated formula: C20 H20 Cl N2 O5 Re
• SMILES: [Re]12(Cl)(=O)(Oc3c(cccc3)C3OCCC[N]1=3)Oc1c(cccc1)C1OCCC[N]2=1
• Title of publication: Ligand Design for Isomer-Selective Oxorhenium(V) Complex Synthesis.
• Authors of publication: Liu, Jinyong; Su, Xiaoge; Han, Mengwei; Wu, Dimao; Gray, Danielle L.; Shapley, John R.; Werth, Charles J.; Strathmann, Timothy J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 1757 - 1769
• a: 7.953 ± 0.0006 Å
• b: 15.1091 ± 0.0012 Å
• c: 16.3803 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1968.3 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No