Information card for entry 4349230

Structure parameters

• Common name: OReCl2(BDI)(DMAP)
• Formula: C36 H51 Cl2 N4 O Re
• Calculated formula: C36 H51 Cl2 N4 O Re
• SMILES: c1(c(C(C)C)cccc1C(C)C)[N]1=C(C)C=C(C)N(c2c(C(C)C)cccc2C(C)C)[Re]1([n]1ccc(cc1)N(C)C)(=O)(Cl)Cl
• Title of publication: Oxygen Atom Transfer and Intramolecular Nitrene Transfer in a Rhenium β-Diketiminate Complex.
• Authors of publication: Lohrey, Trevor D.; Bergman, Robert G.; Arnold, John
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 22
• Pages of publication: 11993 - 12000
• a: 10.3198 ± 0.0004 Å
• b: 19.0859 ± 0.0007 Å
• c: 22.2086 ± 0.0009 Å
• α: 90°
• β: 100.516 ± 0.002°
• γ: 90°
• Cell volume: 4300.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0836
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No