Information card for entry 7107316

Structure parameters

• Formula: C44 H44 F12 N8 O P2 Ru
• Calculated formula: C44 H44 F12 N8 O P2 Ru
• SMILES: c12ccc3c(Cc4ccccc4N3)[n]2[Ru]23([n]4c1c(ccc4)C)([n]1c(cccc1)c1cccc[n]21)[n]1c(cccc1)c1cccc[n]31.CC#N.CCOCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Drastic difference in the photo-driven hydrogenation reactions of ruthenium complexes containing NAD model ligands
• Authors of publication: Hideki Ohtsu; Koji Tanaka
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1796
• a: 12.0594 ± 0.0011 Å
• b: 12.6422 ± 0.001 Å
• c: 16.2069 ± 0.0016 Å
• α: 79.539 ± 0.003°
• β: 89.898 ± 0.004°
• γ: 69.469 ± 0.002°
• Cell volume: 2270.3 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No