Information card for entry 7000890

Structure parameters

• Formula: C18 H18 Co O2 P
• Calculated formula: C18 H18 Co O2 P
• SMILES: C([Co]12(C#[O])([CH2]=[CH]1C2)[P](c1ccccc1)(c1ccccc1)C)#[O]
• 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: 15.2928 ± 0.0017 Å
• b: 13.644 ± 0.0016 Å
• c: 15.9287 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3323.6 ± 0.7 ų
• Cell temperature: 388 ± 2 K
• Ambient diffraction temperature: 388 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No