Information card for entry 1558074

Structure parameters

• Formula: C15 H18 N3 O6 Re
• Calculated formula: C15 H18 N3 O6 Re
• SMILES: [Re]12(Oc3ccc(N(=O)=O)cc3C[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: 8.90063 ± 0.00016 Å
• b: 11.9803 ± 0.0003 Å
• c: 31.8099 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3391.96 ± 0.13 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No