Information card for entry 4110349

Structure parameters

• Common name: like-[CpRe(NO){P(Me)(Ph)(C6H4o-NMe2)}]O3SMe
• Formula: C21 H26 N2 O4 P Re S
• Calculated formula: C21 H26 N2 O4 P Re S
• SMILES: CS(=O)(=O)[O-].[cH]12[cH]3[cH]4[cH]5[cH]1[Re]12345(N=O)[N](c2c(cccc2)[P]1(C)c1ccccc1)(C)C
• Title of publication: Diastereoselective Proton Transfer: A Route to Enantiomerically Pure Half-Sandwich Rhenium Complexes
• Authors of publication: Frank Bock; Frank Fischer; Wolfdieter A. Schenk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 68 - 69
• a: 10.6147 ± 0.0007 Å
• b: 11.491 ± 0.0008 Å
• c: 18.4226 ± 0.0012 Å
• α: 90°
• β: 99.385 ± 0.001°
• γ: 90°
• Cell volume: 2217 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No