Information card for entry 4070864

Structure parameters

• Chemical name: [eta5-{1-((C5Me4)methyl)pyridin-2-one}Ru(eta6-benzene)]PF6
• Formula: C21 H26 F6 N O2 P Ru
• Calculated formula: C21 H24 F6 N O2 P Ru
• SMILES: [Ru]123456789([c]%10([c]6(C)[c]5([c]1([c]2%10C)Cn1ccccc1=O)C)C)[cH]1[cH]7[cH]3[cH]9[cH]8[cH]41.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: [(η5-C5Me4CH2R)Ru(η6-arene)]+and [(η5-C5Me4CH2R)Ru(CH3CN)3]+Compounds Possessing Pendant Arms
• Authors of publication: Fairchild, Robert M.; Holman, K. Travis
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 8
• Pages of publication: 1823
• a: 6.872 ± 0.005 Å
• b: 10.792 ± 0.008 Å
• c: 14.599 ± 0.011 Å
• α: 97.798 ± 0.018°
• β: 95.328 ± 0.018°
• γ: 91.472 ± 0.014°
• Cell volume: 1067.2 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0688
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No