Information card for entry 7153466

Structure parameters

• Formula: C23 H10 Co2 O8
• Calculated formula: C23 H10 Co2 O8
• SMILES: c1(=O)cc(c2ccccc2o1)[C]12=[C]3(c4ccccc4)[Co]1(C#[O])(C#[O])(C#[O])[Co]23(C#[O])(C#[O])C#[O]
• Title of publication: Atropisomerisation in sterically hindered α,β-disubstituted cyclopentenones derived from an intermolecular cobalt(0)-mediated Pauson-Khand reaction.
• Authors of publication: Moulton, Benjamin E.; Lynam, Jason M.; Duhme-Klair, Anne-Kathrin; Zheng, Wenxu; Lin, Zhenyang; Fairlamb, Ian J. S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 5398 - 5403
• a: 8.6456 ± 0.0006 Å
• b: 8.991 ± 0.0006 Å
• c: 14.7003 ± 0.001 Å
• α: 80.205 ± 0.001°
• β: 74.677 ± 0.001°
• γ: 73.241 ± 0.001°
• Cell volume: 1049.79 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0346
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No