Information card for entry 4305631

Structure parameters

• Formula: C12 H20 Br2 F2 N P Ru
• Calculated formula: C12 H20 Br2 F2 N P Ru
• SMILES: [Ru]12345(Br)(Br)([c]6([cH]5[cH]4[c]3([cH]2[cH]16)C)C(C)C)[P](F)(F)N(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: 9.5131 ± 0.0005 Å
• b: 11.3369 ± 0.0012 Å
• c: 15.628 ± 0.0012 Å
• α: 90°
• β: 103.033 ± 0.006°
• γ: 90°
• Cell volume: 1642 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No