Information card for entry 4072749

Structure parameters

• Common name: [RuCp(eta5-C5H4-CH2-H2IPri)]PF6, compound 3b
• Formula: C38 H49 F6 N2 P Ru
• Calculated formula: C38 H49 F6 N2 P Ru
• SMILES: [Ru]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]8[cH]7[cH]6[cH]51)CC1=[N+](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: 10.3582 ± 0.0004 Å
• b: 11.0025 ± 0.0005 Å
• c: 17.0418 ± 0.0007 Å
• α: 87.587 ± 0.001°
• β: 74.285 ± 0.001°
• γ: 75.231 ± 0.001°
• Cell volume: 1807.06 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No