Information card for entry 4325400

Structure parameters

• Formula: C38 H48 Cl2 N6 O10 Ru
• Calculated formula: C38 H48 Cl2 N6 O10 Ru
• SMILES: [Ru]123([n]4ccccc4c4cc5cc6ccccc6[nH+]c5cc34)([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1.[Cl-].[Cl-].O.O.O.O.O.O.O.O.O.O
• Title of publication: Proton-Induced Dynamic Equilibrium between Cyclometalated Ruthenium rNHC (Remote n-Heterocyclic Carbene) Tautomers with an NAD+/NADH Function
• Authors of publication: Sumanta Kumar Padhi; Katsuaki Kobayashi; Shinya Masuno; Koji Tanaka
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5321 - 5323
• a: 32.92 ± 0.03 Å
• b: 16.35 ± 0.012 Å
• c: 16.628 ± 0.013 Å
• α: 90°
• β: 110.533 ± 0.011°
• γ: 90°
• Cell volume: 8381 ± 12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No