Information card for entry 4325793

Structure parameters

• Formula: C23 H23 Cl2 N6 O2 Re
• Calculated formula: C23 H23 Cl2 N6 O2 Re
• SMILES: [Re]12(Cl)(Cl)([n]3nc(c4ccc(C)cc4)ccc3N([N]1=Cc1c(O2)cccc1)C)=O.N#CC.N#CC
• 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: 29.2128 ± 0.0015 Å
• b: 13.7694 ± 0.0007 Å
• c: 14.0722 ± 0.0007 Å
• α: 90°
• β: 114.23 ± 0.002°
• γ: 90°
• Cell volume: 5161.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No