Information card for entry 4111610

Structure parameters

• Formula: C23 H38 Co O2 P
• Calculated formula: C23 H38 Co O2 P
• SMILES: [Co]12([P](C3CCCCC3)(C3CCCCC3)C3CCCCC3)(C#[O])(C#[O])[CH2]=[CH]1C2
• Title of publication: Detection of Intermediates in Cobalt-Catalyzed Hydroformylation Using para-Hydrogen-Induced Polarization
• Authors of publication: Cyril Godard; Simon B. Duckett; Stacey Polas; Robert Tooze; Adrian C. Whitwood
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 4994 - 4995
• a: 10.4726 ± 0.0008 Å
• b: 15.4811 ± 0.0012 Å
• c: 13.8229 ± 0.0011 Å
• α: 90°
• β: 92.511 ± 0.002°
• γ: 90°
• Cell volume: 2238.9 ± 0.3 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0905
• 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