Information card for entry 4069352

Structure parameters

• Common name: [Ru(H)(κ^3^-SC~4~H~5~N~2~)(PPh~3~)~3~]
• Chemical name: (1,3-dihydro-1-methyl-2-thio-imidazole-3-ide)-hydride- tris(triphenylphosphine)-ruthenium (II)
• Formula: C58 H51 N2 P3 Ru S
• Calculated formula: C58 H51 N2 P3 Ru S
• SMILES: [RuH]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[S]=C2N1C=CN2C
• 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: 11.8849 ± 0.0008 Å
• b: 33.952 ± 0.002 Å
• c: 12.1312 ± 0.0009 Å
• α: 90°
• β: 92.019 ± 0.002°
• γ: 90°
• Cell volume: 4892.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0735
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No