Information card for entry 7132425

Structure parameters

• Formula: C56.5 H47 Cl F6 N4 O5.5 P Ru
• Calculated formula: C56.5 H47 Cl F6 N4 O5.5 P Ru
• SMILES: [Ru]123(OC(c4[n]2c(ccc4)c2[n]3c(ccc2)C(O1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(OOC(=O)c1cc(Cl)ccc1)([n]1ccc(cc1)C)[n]1ccc(C)cc1.[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• Title of publication: Structure and reactivity of a seven-coordinate ruthenium acylperoxo complex.
• Authors of publication: Wang, Rui; Pan, Yunling; Feng, Sushan; Liang, Chenyi; Xie, Jianhui; Lau, Tai-Chu; Liu, Yingying
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 3
• Pages of publication: 312 - 315
• a: 13.7564 ± 0.0001 Å
• b: 17.4685 ± 0.0001 Å
• c: 25.0576 ± 0.0002 Å
• α: 86.19 ± 0.001°
• β: 81.914 ± 0.001°
• γ: 67.772 ± 0.001°
• Cell volume: 5517.96 ± 0.08 ų
• Cell temperature: 105 ± 8 K
• Ambient diffraction temperature: 105.15 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No