Information card for entry 4079109

Structure parameters

• Formula: C34 H55 Cl Co N O9 P3 Ru
• Calculated formula: C34 H55 Cl Co N O9 P3 Ru
• SMILES: [Ru]123(Cl)(O[P]([Co]4567([P](OCC)(OCC)O1)([P](OCC)(OCC)O2)[cH]1[cH]4[cH]5[cH]6[cH]71)(OCC)OCC)[N](C12CC4CC(C1)CC(C2)C4)=Cc1c3cccc1
• 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: 9.4324 ± 0.0001 Å
• b: 19.9781 ± 0.0003 Å
• c: 21.2265 ± 0.0003 Å
• α: 90°
• β: 98.476 ± 0.001°
• γ: 90°
• Cell volume: 3956.26 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No