Information card for entry 4073574

Structure parameters

• Formula: C31 H32 F6 O P2 Ru
• Calculated formula: C31 H32 F6 O P2 Ru
• SMILES: [CH2]1=[C]2([CH]3=[CH]4CC[P](c5ccccc5)(c5ccccc5)[Ru]56781234[cH]1[cH]5[cH]6[cH]7[cH]81)C(C)(c1ccccc1)O.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Regioselective Synthesis of η4-Dienylphosphane Ruthenium Complexes by Oxidative Coupling Reactions
• Authors of publication: Díez, J.; Gamasa, M. P.; Lastra, E.; Villar, A.; Pérez-Carreño, E.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 22
• Pages of publication: 5315
• a: 10.6948 ± 0.0002 Å
• b: 38.0333 ± 0.0008 Å
• c: 15.2449 ± 0.0002 Å
• α: 90°
• β: 110.003 ± 0.001°
• γ: 90°
• Cell volume: 5826.92 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No