Information card for entry 4324559

Structure parameters

• Formula: C36 H34 Br2 N2 O3 P Re
• Calculated formula: C36 H34 Br2 N2 O3 P Re
• SMILES: [Re]1(Br)(Br)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2n(ccc2c2c(O1)c1c(cc2)cccc1)C)=O.C1CCCO1
• 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: 10.9168 ± 0.0005 Å
• b: 17.8373 ± 0.0009 Å
• c: 17.4947 ± 0.0009 Å
• α: 90°
• β: 101.34 ± 0.002°
• γ: 90°
• Cell volume: 3340.2 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No