Information card for entry 4117819

Structure parameters

• Formula: C75 H73 B F24 N3 O P3 Ru Si
• Calculated formula: C75 H73 B F24 N3 O P3 Ru Si
• SMILES: [Ru]123([Si](c4ccccc4[P]1(C(C)C)C(C)C)(c1ccccc1[P]2(C(C)C)C(C)C)c1ccccc1[P]3(C(C)C)C(C)C)[N]#N=Nc1ccc(OC)cc1.[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• Title of publication: A Ru(I) Metalloradical That Catalyzes Nitrene Coupling to Azoarenes from Arylazides
• Authors of publication: Ayumi Takaoka; Marc-Etienne Moret; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6695 - 6706
• a: 15.1068 ± 0.0014 Å
• b: 15.2076 ± 0.0012 Å
• c: 17.5911 ± 0.0016 Å
• α: 90°
• β: 110.504 ± 0.003°
• γ: 90°
• Cell volume: 3785.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No