Information card for entry 7104580

Structure parameters

• Formula: C60 H34 F12 N6 Ru
• Calculated formula: C60 H34 F12 N6 Ru
• SMILES: C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Ru](n67)([n]45)(n23)([N]c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[N]c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: The key intermediate in the amination of saturated C-H bonds: synthesis, X-ray characterization and catalytic activity of Ru(TPP)(NAr)(2) (Ar = 3,5-(CF(3))(2)C(6)H(3)).
• Authors of publication: Fantauzzi, Simone; Gallo, Emma; Caselli, Alessandro; Ragaini, Fabio; Casati, Nicola; Macchi, Piero; Cenini, Sergio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 26
• Pages of publication: 3952 - 3954
• a: 11.961 ± 0.002 Å
• b: 13.08 ± 0.002 Å
• c: 17.084 ± 0.003 Å
• α: 107.893 ± 0.002°
• β: 104.084 ± 0.002°
• γ: 93.677 ± 0.002°
• Cell volume: 2439 ± 0.7 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No