Information card for entry 4070573

Structure parameters

• Common name: [CpRu(Car)](PF6)
• Chemical name: [CpRu(Car)](PF6)
• Formula: C17 H14 F6 N P Ru
• Calculated formula: C17 H14 F6 N P Ru
• SMILES: [Ru]123456789([cH]%10[cH]1[cH]2[cH]3[c]18[c]9%10c2ccccc2N1)[cH]1[cH]4[cH]5[cH]6[cH]71.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Arene Binding Affinities in [CpRu(η6-arene)]+Complexes: Models for the Adsorption of Arenes on Hydrodesulfurization Catalysts
• Authors of publication: Choi, Moon-Gun; Ho, Teh C.; Angelici, Robert J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1098
• a: 9.7862 ± 0.0005 Å
• b: 16.7367 ± 0.0008 Å
• c: 11.0019 ± 0.0005 Å
• α: 90°
• β: 112.949 ± 0.001°
• γ: 90°
• Cell volume: 1659.36 ± 0.14 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No