Information card for entry 1551015

Structure parameters

• Formula: C25 H21 B F7 N3 Ru
• Calculated formula: C25 H21 B F7 N3 Ru
• SMILES: [Ru]1234567(n8nc(cc8c8[n]1cccc8)C(F)(F)F)([cH]1[cH]4[cH]3[cH]2[cH]71)[CH2]=[C]5(C\6=C/c1ccccc1)C.[B](F)(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: 8.3496 ± 0.0013 Å
• b: 18.179 ± 0.003 Å
• c: 16.009 ± 0.003 Å
• α: 90°
• β: 99.636 ± 0.003°
• γ: 90°
• Cell volume: 2395.7 ± 0.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No