Information card for entry 4022375

Structure parameters

• Formula: C23 H20 Co2 O7
• Calculated formula: C23 H20 Co2 O7
• SMILES: [Co]12([Co]3(C#[O])(C#[O])(C#[O])[C]1(=[C]23c1ccccc1)[C@@H]1CCCC(=O)[C@H]1C(C)C)(C#[O])(C#[O])C#[O].[Co]12([Co]3(C#[O])(C#[O])(C#[O])[C]1(=[C]23c1ccccc1)[C@H]1CCCC(=O)[C@@H]1C(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Investigation of a Stereoselective Co-Mediated Rearrangement Reaction
• Authors of publication: David R. Carbery; Serge Reignier; Neil D. Miller; Harry Adams; Joseph P. A. Harrity
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 4392 - 4399
• a: 8.6166 ± 0.0016 Å
• b: 11.364 ± 0.002 Å
• c: 11.585 ± 0.002 Å
• α: 94.123 ± 0.003°
• β: 96.558 ± 0.004°
• γ: 92.581 ± 0.004°
• Cell volume: 1122.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1949
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No