Information card for entry 7211286

Structure parameters

• Formula: C4 H9 O3 Re S
• Calculated formula: C4 H9 O3 Re S
• SMILES: S1[Re](=O)(=O)(C)O[C@H](C)C1
• Title of publication: A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations.
• Authors of publication: Saleh, Nidal; Zrig, Samia; Roisnel, Thierry; Guy, Laure; Bast, Radovan; Saue, Trond; Darquié, Benoît; Crassous, Jeanne
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 26
• Pages of publication: 10952 - 10959
• a: 5.7787 ± 0.0002 Å
• b: 17.0131 ± 0.0007 Å
• c: 7.9775 ± 0.0002 Å
• α: 90°
• β: 90.043 ± 0.002°
• γ: 90°
• Cell volume: 784.3 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No