Information card for entry 1558072

Structure parameters

• Formula: C15 H19 N2 O4 Re
• Calculated formula: C15 H19 N2 O4 Re
• SMILES: [Re]12(Oc3ccccc3C[N]1(CC[N]2(C)C)C)(C#[O])(C#[O])C#[O]
• Title of publication: N,N,O-Coordinated tricarbonylrhenium precatalysts for the aerobic deoxydehydration of diols and polyols
• Authors of publication: Li, Jing; Lutz, Martin; Klein Gebbink, Robertus J. M.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 3782 - 3788
• a: 14.6069 ± 0.0006 Å
• b: 8.871 ± 0.0004 Å
• c: 12.0927 ± 0.0008 Å
• α: 90°
• β: 90.801 ± 0.003°
• γ: 90°
• Cell volume: 1566.79 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No