Information card for entry 7126171

Structure parameters

• Formula: C60 H41 F8 N5 O Ru
• Calculated formula: C60 H41 F8 N5 O Ru
• SMILES: [Ru]123(=O)([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1c(F)cccc1F)cc2)c1c(F)cccc1F)cc3)c1c(F)cccc1F)cc6)c1c(F)cccc1F)=NC12CC3CC(C2)CC(C1)C3.c1ccccc1
• Title of publication: The first crystallographically characterised ruthenium(vi) alkylimido porphyrin competent for aerobic epoxidation and hydrogen atom abstraction.
• Authors of publication: Shing, Ka-Pan; Wan, Qingyun; Chang, Xiao-Yong; Che, Chi-Ming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 32
• Pages of publication: 4428 - 4431
• a: 10.8463 ± 0.0002 Å
• b: 20.3999 ± 0.0004 Å
• c: 21.4989 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4756.92 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No