Information card for entry 4305630

Structure parameters

• Formula: C10 H14 Br2 F3 P Ru
• Calculated formula: C10 H14 Br2 F3 P Ru
• SMILES: [Ru]12345(Br)(Br)([P](F)(F)F)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C)C(C)C
• Title of publication: Synthesis and Characterization of the Trihalophosphine Compounds of Ruthenium [RuX2(η6-cymene)(PY3)] (X = Cl, Br, Y = F, Cl, Br) and the Related PF2(NMe2) and P(NMe2)3 Compounds; Multinuclear NMR Spectroscopy and the X-ray Single Crystal Structures of [RuBr2(η6-cymene)(PF3)], [RuBr2(η6-cymene)(PF2{NMe2})], and [RuI2(η6-cymene)(P{NMe2}3)]
• Authors of publication: Ahmed M. A. Boshaala; Stephen J. Simpson; Jochen Autschbach; Shaohui Zheng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9279 - 9292
• a: 25.809 ± 0.003 Å
• b: 26.015 ± 0.004 Å
• c: 9.0051 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6046.2 ± 1.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.0705
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No