Information card for entry 4347252

Structure parameters

• Formula: C22 H30 Cl3 N2 O2 Re S
• Calculated formula: C22 H30 Cl3 N2 O2 Re S
• SMILES: [Re]1(Cl)(Cl)(Cl)(=O)Oc2c(cccc2)C2SCC[N]1=2.[nH+]1c(cccc1C(C)(C)C)C(C)(C)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: 8.1795 ± 0.0004 Å
• b: 9.8471 ± 0.0004 Å
• c: 16.8728 ± 0.0008 Å
• α: 104.379 ± 0.0017°
• β: 101.345 ± 0.0018°
• γ: 98.789 ± 0.0018°
• Cell volume: 1261.29 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0164
• Residual factor for significantly intense reflections: 0.0142
• Weighted residual factors for significantly intense reflections: 0.0308
• Weighted residual factors for all reflections included in the refinement: 0.0314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No