Information card for entry 4341761

Structure parameters

• Chemical name: chloro-bis(2-(1-methylpyrazol-3-yl)-4-methoxy-phenolato-N,O)-oxo-rhenium(V)
• Formula: C22 H22 Cl N4 O5 Re
• Calculated formula: C22 H22 Cl N4 O5 Re
• SMILES: [Re]12(Cl)(=O)([n]3n(ccc3c3c(O1)ccc(c3)OC)C)[n]1n(ccc1c1c(O2)ccc(c1)OC)C
• 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: 11.2546 ± 0.0003 Å
• b: 12.9161 ± 0.0004 Å
• c: 15.0198 ± 0.0004 Å
• α: 90°
• β: 90.401 ± 0.001°
• γ: 90°
• Cell volume: 2183.31 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No