Information card for entry 4117818

Structure parameters

• Formula: C75 H66 B F24 N O P3 Ru Si
• Calculated formula: C75 H66 B F24 N O P3 Ru Si
• SMILES: [Ru]123([P](c4c([Si]3(c3c([P]2(C(C)C)C(C)C)cccc3)c2ccccc2[P]1(C(C)C)C(C)C)cccc4)(C(C)C)C(C)C)=Nc1ccc(OC)cc1.FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
• 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: 13.0069 ± 0.001 Å
• b: 15.6351 ± 0.0011 Å
• c: 20.2288 ± 0.0015 Å
• α: 104.369 ± 0.001°
• β: 104.206 ± 0.001°
• γ: 99.76 ± 0.001°
• Cell volume: 3745.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No