Information card for entry 7247261

Structure parameters

• Formula: C32 H36 Cl2 N4 Ru
• Calculated formula: C32 H32 Cl2 N4 Ru
• 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: 13.465 ± 0.0004 Å
• b: 12.0716 ± 0.0003 Å
• c: 9.4185 ± 0.0003 Å
• α: 90°
• β: 103.729 ± 0.002°
• γ: 90°
• Cell volume: 1487.18 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0612
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No