Information card for entry 4112037

Structure parameters

• Formula: C23 H31 F6 O4 P Ru
• Calculated formula: C23 H31 F6 O4 P Ru
• SMILES: [Ru]123456789(C[CH]1=[C]2(C(=C[CH]3=[CH2]4)C(=O)OC)C(=O)OC)[c]1([c]9([c]8([c]7([c]6([c]51C)C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Unprecedented Coordination Modes and Demetalation Pathways for Unbridged Polyenyl Ligands. Ruthenium η1,η4-Cycloheptadienyl Complexes from Allyl/Alkyne Cycloaddition
• Authors of publication: Christina M. Older; Robert McDonald; Jeffrey M. Stryker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 14202 - 14203
• a: 22.4394 ± 0.0006 Å
• b: 8.6159 ± 0.0004 Å
• c: 12.873 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2488.81 ± 0.15 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No