Information card for entry 1519718

Structure parameters

• Formula: C66 H64 B F24 P Ru S Si
• Calculated formula: C66 H64 B F24 P Ru S Si
• SMILES: [RuH]123456([S]([Si](C)(C)CC)c7c(cccc7c7c(cc(cc7C)C)C)[c]71[c]2([cH]3[c]4([cH]5[c]67C)C)C)[P](CC)(CC)CC.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[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
• Title of publication: Mechanism of the cooperative Si‒H bond activation at Ru‒S bonds
• Authors of publication: Stahl, Timo; Hrobárik, Peter; Königs, C. David F.; Ohki, Yasuhiro; Tatsumi, Kazuyuki; Kemper, Sebastian; Kaupp, Martin; Klare, Hendrik F. T.; Oestreich, Martin
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 4324
• a: 13.56 ± 0.003 Å
• b: 27.705 ± 0.004 Å
• c: 18.609 ± 0.004 Å
• α: 90°
• β: 102.006 ± 0.003°
• γ: 90°
• Cell volume: 6838 ± 2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.2803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No