Information card for entry 4067574

Structure parameters

• Chemical name: η^5^-(cyclopentadienyl)(ferrocenylallenylidene)bis- (triphenylphosphine)ruthenium(II) hexafluorophosphate
• Formula: C55 H47 Cl2 F6 Fe P3 Ru
• Calculated formula: C55 H47 Cl2 F6 Fe P3 Ru
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)(=C=C=C[c]56[cH]7[Fe]89%10%11%12%135([cH]6[cH]8[cH]79)[cH]5[cH]%10[cH]%11[cH]%12[cH]%135)[cH]5[cH]1[cH]2[cH]3[cH]45.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Synthesis and Properties of Ferrocenyl Allenylidene Complexes: X-ray Structure of [Ru(C═C═CHFc)(PPh3)2(η5-C5H5)][PF6]·CH2Cl2
• Authors of publication: Byrne, Lindsay T.; Koutsantonis, George A.; Sanford, Vanessa; Selegue, John P.; Schauer, Phil A.; Iyer, Ramnath S.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 5
• Pages of publication: 1199
• a: 14.606 ± 0.003 Å
• b: 15.26 ± 0.005 Å
• c: 12.654 ± 0.004 Å
• α: 107.4 ± 0.03°
• β: 108.26 ± 0.02°
• γ: 95.83 ± 0.02°
• Cell volume: 2495.8 ± 1.4 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.049
• Goodness-of-fit parameter for significantly intense reflections: 2.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No