Information card for entry 4319533

Structure parameters

• Formula: C19 H18 F3 N2 O9 Re S
• Calculated formula: C19 H16 F3 N2 O9 Re S
• SMILES: [Re]12(Oc3ccccc3C3=[N]1CCO3)(Oc1ccccc1C1=[N]2CCO1)([OH2])=O.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Kinetics and Mechanisms of Catalytic Oxygen Atom Transfer with Oxorhenium(V) Oxazoline Complexes
• Authors of publication: Joachin Arias; Craig R. Newlands; Mahdi M. Abu-Omar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2185 - 2192
• a: 13.608 ± 0.018 Å
• b: 14.755 ± 0.018 Å
• c: 11.871 ± 0.014 Å
• α: 93.69 ± 0.04°
• β: 99.43 ± 0.04°
• γ: 108.44 ± 0.04°
• Cell volume: 2213 ± 5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0786
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections: 0.123
• Weighted residual factors for significantly intense reflections: 0.1055
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No