Information card for entry 4106220

Structure parameters

• Formula: C85 H71 B2 F24 N P2 Ru
• Calculated formula: C85 H71 B2 F24 N P2 Ru
• SMILES: [Ru]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)([cH]5[cH]1[cH]2[cH]3[cH]45)[H][BH]N(C1CCCCC1)C1CCCCC1.FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(C(F)(F)F)cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Probing the Intrinisic Structure and Dynamics of Aminoborane Coordination at Late Transition Metal Centers: Mono(σ-BH) Binding in [CpRu(PR3)2(H2BNCy2)]+
• Authors of publication: Dragoslav Vidovic; David A. Addy; Tobias Krämer; John McGrady; Simon Aldridge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8494 - 8497
• a: 17.7779 ± 0.0001 Å
• b: 12.4782 ± 0.0001 Å
• c: 35.9708 ± 0.0003 Å
• α: 90°
• β: 90.565 ± 0.0003°
• γ: 90°
• Cell volume: 7979.24 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.1072
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections: 0.1374
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9302
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No