Information card for entry 4086546

Structure parameters

• Formula: C12 H17 O3 Re
• Calculated formula: C12 H17 O3 Re
• SMILES: [Re]1234(=O)(=O)(=O)[c]5([c]64[c]3([c]2([c]15C)C)CCCC6)C
• 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: 10.9327 ± 0.0004 Å
• b: 8.1327 ± 0.0002 Å
• c: 13.2961 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1182.19 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0112
• Residual factor for significantly intense reflections: 0.0098
• Weighted residual factors for significantly intense reflections: 0.0227
• Weighted residual factors for all reflections included in the refinement: 0.023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No