Information card for entry 7000891

Structure parameters

• Formula: C42 H30 Co2 O6 P2
• Calculated formula: C42 H30 Co2 O6 P2
• SMILES: C(#[O])[Co]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])[Co](C#[O])(C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: An NMR study of cobalt-catalyzed hydroformylation using para-hydrogen induced polarisation
• Authors of publication: Godard, Cyril; Duckett, Simon B.; Polas, Stacey; Tooze, Robert; Whitwood, Adrian C.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 14
• Pages of publication: 2496 - 2509
• a: 15.2724 ± 0.0019 Å
• b: 15.2724 ± 0.0019 Å
• c: 13.854 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2798.5 ± 0.9 ų
• Cell temperature: 393 ± 2 K
• Ambient diffraction temperature: 393 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No