Information card for entry 4106601

Structure parameters

• Common name: Ru2(D(3,5-Cl2)PhF)3NH(C13H6N2Cl4)(Hexane)
• Formula: C58 H42 Cl16 N9 Ru2
• Calculated formula: C58 H42 Cl16 N9 Ru2
• Title of publication: Aryl C-H Amination by Diruthenium Nitrides in the Solid State and in Solution at Room Temperature: Experimental and Computational Study of the Reaction Mechanism
• Authors of publication: Amanda Kae Musch Long; George H. Timmer; József S. Pap; Jamie Lynn Snyder; Renyuan Pony Yu; John F. Berry
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13138 - 13150
• a: 26.6125 ± 0.0009 Å
• b: 12.1901 ± 0.0004 Å
• c: 21.7234 ± 0.0007 Å
• α: 90°
• β: 105.191 ± 0.002°
• γ: 90°
• Cell volume: 6801 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0515
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No