Information card for entry 4349232

Structure parameters

• Common name: OReCl2(BDI)
• Formula: C33 H51 Cl2 N2 O2 Re
• Calculated formula: C33 H51 Cl2 N2 O2 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(=O)(Cl)Cl.CCOCC
• 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: 8.874 ± 0.004 Å
• b: 18.951 ± 0.009 Å
• c: 20.467 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3442 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.028
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No