Information card for entry 7119987

Structure parameters

• Formula: C40 H60 N3 O5 Rh
• Calculated formula: C40 H60 N3 O5 Rh
• SMILES: [Rh]1234(N(c5c(O)c(cc(c5)C(C)(C)C)C(C)(C)C)C=C(N(=O)=O)C=[N]1c1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C)[CH]1CC[CH]4=[CH]3CC[CH]2=1.OC
• Title of publication: Catalytic C-H amination driven by intramolecular ligand-to-nitrene one-electron transfer through a rhodium(iii) centre.
• Authors of publication: Fujita, Daiki; Sugimoto, Hideki; Shiota, Yoshihito; Morimoto, Yuma; Yoshizawa, Kazunari; Itoh, Shinobu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 35
• Pages of publication: 4849 - 4852
• a: 12.6767 ± 0.0006 Å
• b: 17.8148 ± 0.0009 Å
• c: 18.2085 ± 0.0007 Å
• α: 90°
• β: 101.841 ± 0.0013°
• γ: 90°
• Cell volume: 4024.6 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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 significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No