Information card for entry 4072747

Structure parameters

• Common name: [RuCp(CH3CN)2(H2IPri)]PF6, compound 1b
• Formula: C36 H49 F6 N4 P Ru
• Calculated formula: C36 H49 F6 N4 P Ru
• SMILES: [Ru]1234([N]#CC)([N]#CC)([cH]5[cH]1[cH]2[cH]3[cH]45)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Migratory Insertion of Acetylene in N-Heterocyclic Carbene Complexes of Ruthenium: Formation of (Ruthenocenylmethyl)imidazolium Salts
• Authors of publication: Becker, Eva; Stingl, Verena; Dazinger, Georg; Mereiter, Kurt; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 6
• Pages of publication: 1531
• a: 12.2998 ± 0.0005 Å
• b: 12.8766 ± 0.0005 Å
• c: 24.632 ± 0.001 Å
• α: 90°
• β: 92.053 ± 0.001°
• γ: 90°
• Cell volume: 3898.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0387
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No