Information card for entry 4079110

Structure parameters

• Formula: C24 H41 Cl4 Co N2 O11 P3 Ru
• Calculated formula: C24 H41 Cl4 Co N2 O11 P3 Ru
• SMILES: [Ru]12(Cl)(Cl)(O[P]([Co]3456([P](OCC)(OCC)O1)([P](OCC)(OCC)O2)[cH]1[cH]3[cH]4[cH]5[cH]61)(OCC)OCC)[NH2]c1ccc(N(=O)=O)cc1.C(Cl)Cl
• Title of publication: Ruthenium-Mediated Double C‒H Activation of Toluene with 1-Azidoadamantane
• Authors of publication: Ip, Ho-Fai; So, Yat-Ming; Sung, Herman H. Y.; Williams, Ian D.; Leung, Wa-Hung
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 7020
• a: 13.9067 ± 0.0002 Å
• b: 21.2398 ± 0.0003 Å
• c: 12.3711 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3654.12 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No