Information card for entry 4074168

Structure parameters

• Formula: C22 H31 Cl F6 N O P Ru
• Calculated formula: C22 H31 Cl F6 N O P Ru
• SMILES: [Ru]123456(Cl)(C[CH]1=[CH]2c1ccccc1)([O]=CN(C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: X-ray Diffraction, PGSE Diffusion, and Related NMR Studies on a Series of Cp*-Based Ru(IV)(Cp*)(η3-CH2−CH−CHPh) Allyl Complexes
• Authors of publication: Fernández, Ignacio; Pregosin, Paul S.; Albinati, Alberto; Rizzato, Silvia
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 19
• Pages of publication: 4520
• a: 8.2667 ± 0.0006 Å
• b: 17.4414 ± 0.0013 Å
• c: 17.3718 ± 0.0013 Å
• α: 90°
• β: 101.083 ± 0.002°
• γ: 90°
• Cell volume: 2458 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.0525
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No