Information card for entry 4341763

Structure parameters

• Chemical name: dichloro-(2-(1-methylpyrazol-3-yl)-4-nitro-phenolato-N,O)-oxo-(triphenyl- phosphine)-rhenium(V)
• Formula: C28 H23 Cl2 N3 O4 P Re
• Calculated formula: C28 H23 Cl2 N3 O4 P Re
• SMILES: [Re]1(=O)(Cl)(Cl)([n]2n(C)ccc2c2c(O1)ccc(c2)N(=O)=O)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Oxorhenium(V) Complexes with Phenolate-Pyrazole Ligands for Olefin Epoxidation Using Hydrogen Peroxide.
• Authors of publication: Zwettler, Niklas; Schachner, Jörg A; Belaj, Ferdinand; Mösch-Zanetti, Nadia C
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141202093837009
• a: 9.3605 ± 0.0005 Å
• b: 10.4113 ± 0.0005 Å
• c: 14.5555 ± 0.0007 Å
• α: 105.66 ± 0.0016°
• β: 99.0462 ± 0.0015°
• γ: 95.7507 ± 0.0016°
• Cell volume: 1333.6 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0174
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No