Information card for entry 4119971

Structure parameters

• Formula: C24 H33 Cl N3 O Re
• Calculated formula: C24 H33 Cl N3 O Re
• SMILES: [Re]12(Cl)(C#[O])N(c3c(cc(cc3C)C)C)CC[N]1(C)CCN2c1c(cc(cc1C)C)C
• Title of publication: The Electronic Nature of Terminal Oxo Ligands in Transition-Metal Complexes: Ambiphilic Reactivity of Oxorhenium Species
• Authors of publication: Jessica L. Smeltz; Cassandra P. Lilly; Paul D. Boyle; Elon A. Ison
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 9433 - 9441
• a: 8.6522 ± 0.0003 Å
• b: 13.2195 ± 0.0005 Å
• c: 20.8263 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2382.07 ± 0.15 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections included in the refinement: 0.0391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No