Information card for entry 1551014

Structure parameters

• Formula: C28 H35 F6 N4 O P Ru
• Calculated formula: C28 H35 F6 N4 O P Ru
• SMILES: [Ru]12345([n]6[nH]c(c7ccccc7)cc6c6[n]1cccc6)([cH]1[cH]2[cH]3[cH]4[cH]51)C#[N]C(C)(C)C.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
• 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: 12.954 ± 0.005 Å
• b: 12.142 ± 0.005 Å
• c: 19.276 ± 0.008 Å
• α: 90°
• β: 95.588 ± 0.007°
• γ: 90°
• Cell volume: 3017 ± 2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No