Information card for entry 4324558

Structure parameters

• Formula: C31 H29 Br2 Cl2 N3 O2 P Re
• Calculated formula: C29 H26 Br2 Cl2 N2 O2 P Re
• SMILES: [Re]1(Br)(Br)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2n(ccc2c2c(O1)cccc2)C)=O.ClCCl
• 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: 11.1389 ± 0.0005 Å
• b: 12.0044 ± 0.0005 Å
• c: 13.7105 ± 0.0005 Å
• α: 79.48 ± 0.002°
• β: 87.674 ± 0.002°
• γ: 63.668 ± 0.002°
• Cell volume: 1613.77 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No