Information card for entry 7114659

Structure parameters

• Formula: C53 H34 F12 Fe O7 P2 Ru3 S
• Calculated formula: C53 H34 F12 Fe O7 P2 Ru3 S
• SMILES: [Ru]1234([H][Ru]561([H][Ru]25([S]36)(C#[O])(C#[O])C#[O])([P]([C@@H]([c]12[cH]3[Fe]56789%101([c]2([cH]5[cH]36)c1c([P]4(c2ccccc2)c2ccccc2)cccc1)[cH]1[cH]7[cH]8[cH]9[cH]%101)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])(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: 11.9655 ± 0.0004 Å
• b: 20.1151 ± 0.0005 Å
• c: 49.045 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11804.5 ± 0.9 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: 0.1523
• Residual factor for significantly intense reflections: 0.1029
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No