Information card for entry 4086547

Structure parameters

• Formula: C9 H13 O3 Re
• Calculated formula: C9 H13 O3 Re
• SMILES: O=[Re]1234([cH]5[c]1([c]2([c]3([c]45C)C)C)C)(=O)=O
• Title of publication: Synthesis of Cyclopentadienyl-Based Trioxo-rhenium Complexes and Their Use as Deoxydehydration Catalysts
• Authors of publication: Raju, Suresh; van Slagmaat, Christian A. M. R.; Li, Jing; Lutz, Martin; Jastrzebski, Johann T. B. H.; Moret, Marc-Etienne; Klein Gebbink, Robertus J. M.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 13
• Pages of publication: 2178
• a: 5.9964 ± 0.0003 Å
• b: 13.1856 ± 0.0007 Å
• c: 12.0268 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 950.91 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0434
• 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