Information card for entry 4069351

Structure parameters

• Common name: hydride-bis(triphenylphosphine)-(trismethimazolylhydroborate-κ^3^ H, S, S')- ruthenium(II) toluene solvate
• Formula: C55 H55 B N6 P2 Ru S3
• Calculated formula: C55 H55 B N6 P2 Ru S3
• SMILES: [RuH]12([H][B](N3C(=[S]2)N(C=C3)C)(N2C(=[S]1)N(C=C2)C)N1C(=S)N(C=C1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccccc1
• Title of publication: Reactivity of the Ruthenium Hydride Complex [Ru{κ3-H,S,S-HB(mt)3}H(PPh3)2] (HB(mt)3= hydrotris(methimazolyl)borate): Catalytic Dimerization of 1-Alkynes and Proton Transfer Reactions
• Authors of publication: Jiménez-Tenorio, Manuel; Puerta, M. Carmen; Valerga, Pedro
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 9
• Pages of publication: 2787
• a: 11.549 ± 0.002 Å
• b: 12.335 ± 0.003 Å
• c: 17.962 ± 0.004 Å
• α: 87.68 ± 0.03°
• β: 82.99 ± 0.03°
• γ: 82.6 ± 0.03°
• Cell volume: 2517.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No