Information card for entry 4325792

Structure parameters

• Formula: C17 H21 Cl4 N4 O2 Re
• Calculated formula: C17 H21 Cl4 N4 O2 Re
• SMILES: [Re]12(Cl)(Cl)(Oc3c(C=[N]1N(C)c1[n]2nc(cc1)C(C)(C)C)cccc3)=O.ClCCl
• Title of publication: Mechanistic Insight into Olefin Epoxidation Catalyzed by Rhenium(V) Oxo Complexes That Contain Pyridazine-Based Ligands
• Authors of publication: Katrin R. Grünwald; Gerald Saischek; Manuel Volpe; Nadia C. Mösch-Zanetti
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7162 - 7171
• a: 18.639 ± 0.003 Å
• b: 15.233 ± 0.002 Å
• c: 7.9877 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2267.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No