Information card for entry 7703615

Structure parameters

• Formula: C53 H34 F12 Fe O7 P2 Ru3 S
• Calculated formula: C53 H34 F12 Fe O7 P2 Ru3 S
• SMILES: [Ru]12345([Ru]6([Ru]1([S]26)(C#[O])(C#[O])(C#[O])[H]5)([P]([C@@H]([c]12[c]5([Fe]6789%10%111([cH]5[cH]6[cH]27)[cH]1[cH]8[cH]9[cH]%10[cH]%111)c1c([P]3(c2ccccc2)c2ccccc2)cccc1)C)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(C#[O])(C#[O])[H]4)(C#[O])C#[O]
• Title of publication: Asymmetric hydrogenation of an α-unsaturated carboxylic acid catalyzed by intact chiral transition metal carbonyl clusters - diastereomeric control of enantioselectivity.
• Authors of publication: Abdel-Magied, Ahmed F; Theibich, Yusuf; Singh, Amrendra K.; Rahaman, Ahibur; Doverbratt, Isa; Raha, Arun K.; Haukka, Matti; Richmond, Michael G.; Nordlander, Ebbe
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 14
• Pages of publication: 4244 - 4256
• a: 10.9799 ± 0.0005 Å
• b: 14.7027 ± 0.0005 Å
• c: 35.1126 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5668.4 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No