Information card for entry 7247259

Structure parameters

• Formula: C30 H30 Cl8 N4 Ru
• Calculated formula: C30 H26 Cl8 N4 Ru
• SMILES: [Ru]12(Cl)(Cl)([N](=CC=[N]1c1ccccc1)c1ccccc1)[N](c1ccccc1)=CC=[N]2c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Ruthenium complexes of 1,4-diazabutadiene ligands with a cis-RuCl2 moiety for catalytic acceptorless dehydrogenation of alcohols: DFT evidence of chemically non-innocent ligand participation
• Authors of publication: Mukherjee, Aparajita; Datta, Sayanti; Richmond, Michael G.; Bhattacharya, Samaresh
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 36
• Pages of publication: 25660 - 25672
• a: 10.8657 ± 0.0002 Å
• b: 13.371 ± 0.0002 Å
• c: 14.4857 ± 0.0003 Å
• α: 112.698 ± 0.001°
• β: 94.014 ± 0.001°
• γ: 113.094 ± 0.001°
• Cell volume: 1724.14 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No