Information card for entry 4341843

Structure parameters

• Chemical name: dichloro[2-[4,5-dihydro-2-oxazolyl-κN3]phenolato-κO]oxo(triphenyl- phosphine)-rhenium(V) bis(acetonitrile) solvate
• Formula: C31 H29 Cl2 N3 O3 P Re
• Calculated formula: C31 H29 Cl2 N3 O3 P Re
• SMILES: [Re]1(=O)(Cl)(Cl)([N]2=C(OCC2)c2c(O1)cccc2)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
• Title of publication: Oxorhenium(V) Complexes with Phenolate-Oxazoline Ligands: Influence of the Isomeric Form on the O-Atom-Transfer Reactivity.
• Authors of publication: Schachner, Jörg A; Terfassa, Belina; Peschel, Lydia M.; Zwettler, Niklas; Belaj, Ferdinand; Cias, Pawel; Gescheidt, Georg; Mösch-Zanetti, Nadia C
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141202093244006
• a: 10.4136 ± 0.0004 Å
• b: 11.0975 ± 0.0004 Å
• c: 14.2203 ± 0.0005 Å
• α: 88.8977 ± 0.0014°
• β: 86.1595 ± 0.0013°
• γ: 65.6757 ± 0.0013°
• Cell volume: 1494.06 ± 0.1 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: 0.0183
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.0419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No