Information card for entry 4333254

Structure parameters

• Formula: C12 H15 N O S
• Calculated formula: C12 H15 N O S
• SMILES: S(c1c(N\C(=C/C(=O)C)C)cccc1)C
• Title of publication: Rhenium(V) oxo complexes with acetylacetone derived Schiff bases: structure and catalytic epoxidation.
• Authors of publication: Sachse, Anna; Mösch-Zanetti, Nadia C; Lyashenko, Ganna; Wielandt, J. Wolfram; Most, Kerstin; Magull, Jörg; Dall'Antonia, Fabio; Pal, Aritra; Herbst-Irmer, Regine
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 7129 - 7135
• a: 7.828 ± 0.002 Å
• b: 8.018 ± 0.002 Å
• c: 10.21 ± 0.002 Å
• α: 112.79 ± 0.03°
• β: 106.59 ± 0.03°
• γ: 92.62 ± 0.03°
• Cell volume: 557.3 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No