Information card for entry 1551016

Structure parameters

• Formula: C31 H26 F3 N3 O3 Ru S
• Calculated formula: C31 H26 F3 N3 O3 Ru S
• SMILES: [Ru]1234567([n]8n(c(cc8c8[n]1cccc8)c1ccccc1)CC(=[C]7=[CH]6c1ccccc1)C)[cH]1[cH]2[cH]3[cH]4[cH]51.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Metal‒ligand cooperative C-O bond cleavage of propargylic alcohol with protic pyrazole complexes of ruthenium
• Authors of publication: Tashima, Naoto; Ohta, Satomi; Kuwata, Shigeki
• Journal of publication: Faraday Discussions
• Year of publication: 2019
• a: 10.0589 ± 0.0011 Å
• b: 16.366 ± 0.0017 Å
• c: 19.544 ± 0.002 Å
• α: 65.342 ± 0.003°
• β: 82.687 ± 0.005°
• γ: 81.397 ± 0.005°
• Cell volume: 2883.6 ± 0.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No