Information card for entry 1565777

Structure parameters

• Formula: C35 H42 B N9 O P2 Ru S2
• Calculated formula: C35 H42 B N9 O P2 Ru S2
• SMILES: [Ru]12(SC=S)([P]34CN5CN(C3)CN(C4)C5)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3n([BH](n4[n]1ccc4)n1[n]2ccc1)ccc3.OC
• Title of publication: Insertion reactions of heteroallenes (CS2 and CO2) into the Ru-H bond of Cp′Ru(PTA)(PR3)H complexes (PTA = 1,3,5-triaza-7-phosphaadamantane)
• Authors of publication: Lanorio, Jocelyn P.; Frost, Brian J.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2019
• Journal volume: 498
• Pages of publication: 119138
• a: 17.8536 ± 0.001 Å
• b: 11.2831 ± 0.0006 Å
• c: 19.1754 ± 0.001 Å
• α: 90°
• β: 97.84 ± 0.003°
• γ: 90°
• Cell volume: 3826.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.1248
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No