Information card for entry 4072748

Structure parameters

• Common name: [RuCp(eta5-C5H4-CH2-IPri)]PF6, compound 3a
• Formula: C38 H47 F6 N2 P Ru
• Calculated formula: C38 H47 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)Cc1n(cc[n+]1c1c(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: 10.3126 ± 0.0009 Å
• b: 10.915 ± 0.001 Å
• c: 16.9277 ± 0.0015 Å
• α: 87.331 ± 0.003°
• β: 74.758 ± 0.002°
• γ: 75.109 ± 0.002°
• Cell volume: 1776.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No