Information card for entry 4025595

Structure parameters

• Formula: C48 H48 N2 O4 Ru2
• Calculated formula: C48 H48 N2 O4 Ru2
• SMILES: [c]12([c]3([c]4([c]5([c]1([Ru]162345(C(=O)[Ru]23456([c]6([c]5([c]4([c]3([c]26C)c2ccccc2)c2ccccc2)C)NC(C)C)(C1=O)C#[O])C#[O])C)c1ccccc1)c1ccccc1)C)NC(C)C
• Title of publication: Photoactivated Racemization Catalyst for Dynamic Kinetic Resolution of Secondary Alcohols
• Authors of publication: Youngshil Do; In-Chul Hwang; Mahn-Joo Kim; Jaiwook Park
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5740 - 5742
• a: 8.469 ± 0.0013 Å
• b: 20.25 ± 0.003 Å
• c: 12.0908 ± 0.0017 Å
• α: 90°
• β: 93.078 ± 0.003°
• γ: 90°
• Cell volume: 2070.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No