Information card for entry 4341764

Structure parameters

• Chemical name: chloro-bis(2-(1-methylpyrazol-3-yl)-4-nitro-phenolato-N,O)-oxo-rhenium(V) acetonitrile solvate
• Formula: C22 H19 Cl N7 O7 Re
• Calculated formula: C22 H19 Cl N7 O7 Re
• SMILES: [Re]12(Cl)(=O)([n]3n(ccc3c3c(O1)ccc(c3)N(=O)=O)C)[n]1n(ccc1c1c(O2)ccc(c1)N(=O)=O)C.N#CC
• 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: 27.3037 ± 0.0007 Å
• b: 8.6888 ± 0.0002 Å
• c: 22.8645 ± 0.0006 Å
• α: 90°
• β: 116.293 ± 0.001°
• γ: 90°
• Cell volume: 4863.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0179
• Residual factor for significantly intense reflections: 0.0155
• Weighted residual factors for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections included in the refinement: 0.0388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No