Information card for entry 4324561

Structure parameters

• Formula: C23 H21 F3 N5 O6 Re S
• Calculated formula: C23 H21 F3 N5 O6 Re S
• SMILES: [Re]12([n]3n(ccc3c3c(O1)cccc3)C)([n]1n(ccc1c1c(O2)cccc1)C)(=O)[N]#CC.O=S(=O)([O-])C(F)(F)F
• Title of publication: Oxorhenium(V) Complexes with Pyrazole Based Aryloxide Ligands and Application in Olefin Epoxidation
• Authors of publication: Pedro Traar; Jörg A. Schachner; Lisa Steiner; Anna Sachse; Manuel Volpe; Nadia C. Mösch-Zanetti
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 1983 - 1990
• a: 12.3618 ± 0.0005 Å
• b: 13.9869 ± 0.0005 Å
• c: 14.1942 ± 0.0005 Å
• α: 90°
• β: 94.647 ± 0.001°
• γ: 90°
• Cell volume: 2446.16 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No