Information card for entry 4346924

Structure parameters

• Formula: C19 H33 O3 Re
• Calculated formula: C19 H33 O3 Re
• SMILES: [Re]12345(OCCO1)(=O)[c]1([cH]5[c]4([cH]3[c]21C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Spectroscopic Characterization of a Monomeric, Cyclopentadienyl-Based Rhenium(V) Dioxo Complex.
• Authors of publication: Raju, Suresh; Jastrzebski, Johann T. B. H.; Lutz, Martin; Witteman, Léon; Dethlefsen, Johannes R.; Fristrup, Peter; Moret, Marc-Etienne; Gebbink, Robertus J M Klein
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 22
• Pages of publication: 11031 - 11036
• a: 8.9274 ± 0.0003 Å
• b: 18.18 ± 0.0007 Å
• c: 12.165 ± 0.0004 Å
• α: 90°
• β: 97.5339 ± 0.0014°
• γ: 90°
• Cell volume: 1957.34 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0142
• Residual factor for significantly intense reflections: 0.0138
• Weighted residual factors for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections included in the refinement: 0.031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No