Information card for entry 7107315

Structure parameters

• Formula: C39 H33 F12 N7 O P2 Ru
• Calculated formula: C39 H33 F12 N7 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.CO.[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: 14.366 ± 0.003 Å
• b: 17.909 ± 0.004 Å
• c: 15.685 ± 0.004 Å
• α: 90°
• β: 98.139 ± 0.003°
• γ: 90°
• Cell volume: 3994.8 ± 1.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No