Information card for entry 4086544

Structure parameters

• Formula: C13 H21 O3 Re
• Calculated formula: C13 H21 O3 Re
• SMILES: O=[Re]1234(=O)(=O)[c]5([cH]1[c]2([cH]3[cH]45)C(C)(C)C)C(C)(C)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: 6.3051 ± 0.0003 Å
• b: 19.326 ± 0.0014 Å
• c: 6.3244 ± 0.0005 Å
• α: 90°
• β: 118.867 ± 0.003°
• γ: 90°
• Cell volume: 674.89 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No