Information card for entry 4101777

Structure parameters

• Formula: C48 H38 Cl3 N6 Na O12 Ru Se4
• Calculated formula: C48 H38 Cl3 N6 Na O12 Ru Se4
• SMILES: c1(cccc2[n]1[Ru]1([n]3c2cccc3[Se]c2ccccc2)([n]2c(cccc2c2[n]1c(ccc2)[Se]c1ccccc1)[Se]c1ccccc1)([N]#CC)[N]#CC)[Se]c1ccccc1.O=Cl(=O)(=O)[O-].O=Cl(=O)(=O)[O-].O=Cl(=O)(=O)[O-].[Na+]
• Title of publication: Activation of Molecular Oxygen by a Dioxygenase Pathway by a Ruthenium Bis-bipyridine Compound with a Proximal Selenium Site
• Authors of publication: Alexander Laskavy; Linda J. W. Shimon; Leonid Konstantinovski; Mark A. Iron; Ronny Neumann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 517 - 523
• a: 12.83 ± 0.003 Å
• b: 14.283 ± 0.003 Å
• c: 16.894 ± 0.005 Å
• α: 90.61 ± 0.02°
• β: 104.71 ± 0.02°
• γ: 116.42 ± 0.01°
• Cell volume: 2654.2 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No