Information card for entry 7114658

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: Diastereomeric control of enantioselectivity: evidence for metal cluster catalysis
• Authors of publication: Ahmed F. Abdel-Magied; Amrendra K. Singh; Matti Haukka; Michael G. Richmond; Ebbe Nordlander
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7705
• 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