Information card for entry 4067976

Structure parameters

• Formula: C32 H28 Br O P Ru
• Calculated formula: C32 H28 Br O P Ru
• SMILES: [Ru]123456([P](c7ccccc7)(c7ccccc7)c7ccccc7)(Oc7c(cc(Br)cc7)C[CH]1=[CH2]2)[cH]1[cH]3[cH]4[cH]5[cH]61
• Title of publication: Acid-Promoted sp3C‒H Bond Cleavage in a Series of (2-Allylphenoxo)ruthenium(II) Complexes. Mechanistic Insight into the Aryloxo‒Acid Interaction and Bond Cleavage Reaction
• Authors of publication: Hirano, Masafumi; Murakami, Masahiro; Kuga, Toshinori; Komine, Nobuyuki; Komiya, Sanshiro
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 381
• a: 14.794 ± 0.003 Å
• b: 9.6171 ± 0.0018 Å
• c: 19.264 ± 0.004 Å
• α: 90°
• β: 104.841 ± 0.003°
• γ: 90°
• Cell volume: 2649.4 ± 0.9 ų
• Cell temperature: 200 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No