Information card for entry 4070865

Structure parameters

• Chemical name: (S)-[eta5-{2-(((C5Me4)methoxy)methyl)-1-methylpyrrolidinium}Ru(C6H6)][PF6]2
• Formula: C22 H33 F12 N O P2 Ru
• Calculated formula: C22 H33 F12 N O P2 Ru
• SMILES: [Ru]123456789([c]%10([c]3(C)[c]7([c]1([c]2%10COC[C@H]1[NH+](CCC1)C)C)C)C)[cH]1[cH]6[cH]4[cH]5[cH]8[cH]91.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 7.134 ± 0.0006 Å
• b: 12.2235 ± 0.001 Å
• c: 15.9461 ± 0.0012 Å
• α: 90°
• β: 94.372 ± 0.001°
• γ: 90°
• Cell volume: 1386.49 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No