Information card for entry 1518490

Structure parameters

• Formula: C36 H34 Co2 F6 N O5 P2
• Calculated formula: C36 H34 Co2 F6 N O5 P2
• SMILES: [Co]123([Co]4([P](N5[P@]1(O[C@H]1[C@@H]5c5c(C1)cccc5)C(C)(C)C)(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)(C#[O])(C#[O])[CH]2=[CH]34)(C#[O])C#[O].CCCCCC
• Title of publication: Asymmetric Intermolecular Cobalt-Catalyzed Pauson-Khand Reaction Using a P-Stereogenic Bis-phosphane.
• Authors of publication: Orgué, Sílvia; León, Thierry; Riera, Antoni; Verdaguer, Xavier
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 250 - 253
• a: 15.8829 ± 0.0006 Å
• b: 19.5684 ± 0.0009 Å
• c: 11.5831 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3600.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No