Information card for entry 4311049

Structure parameters

• Formula: C58 H61 Cl N2 O P2 Ru
• Calculated formula: C58 H61 Cl N2 O P2 Ru
• SMILES: [Ru]1([n]2ccc(cc2c2cc(cc[n]12)C)C)(C#CC(C)(C)C)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(C)OCC
• Title of publication: Diimine-Acetylide Compounds of Ruthenium: The Structural and Spectroscopic Effects of Oxidation
• Authors of publication: Christopher J. Adams; Simon J. A. Pope
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 3492 - 3499
• a: 27.18 ± 0.005 Å
• b: 12.912 ± 0.003 Å
• c: 14.454 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5072.6 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0866
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No