Information card for entry 7060407

Structure parameters

• Common name: Ruthenium phenanthroline compound
• Chemical name: Ruthenium phenanthroline compound
• Formula: C40 H28 F12 N8 P2 Ru
• Calculated formula: C40 H28 F12 N8 P2 Ru
• SMILES: [Ru]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)([n]1ncc2c(c1)cccc2)[n]1ncc2c(c1)cccc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Effect of the electronic structure on the robustness of ruthenium(ii) bis-phenanthroline compounds for photodissociation of the co-ligand: synthesis, structural characterization, and density functional theory study
• Authors of publication: Deshpande, Megha S.; Morajkar, Sudesh M.; Srinivasan, Bikshandarkoil R.; Ahirwar, Mini Bharati; Deshmukh, Milind M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 12
• Pages of publication: 5437 - 5451
• a: 18.654 ± 0.0005 Å
• b: 10.7253 ± 0.0003 Å
• c: 20.2024 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4041.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No