Information card for entry 1558073

Structure parameters

• Formula: C23 H35 N2 O4 Re
• Calculated formula: C23 H35 N2 O4 Re
• SMILES: [Re]12(Oc3c(cc(cc3C[N]1(CC[N]2(C)C)C)C(C)(C)C)C(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: 23.927 ± 0.0007 Å
• b: 9.4928 ± 0.0003 Å
• c: 22.1646 ± 0.0007 Å
• α: 90°
• β: 106.575 ± 0.002°
• γ: 90°
• Cell volume: 4825.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No