Information card for entry 4070104

Structure parameters

• Formula: C28 H16 Co2 O6
• Calculated formula: C28 H16 Co2 O6
• SMILES: [Co]1234([CH]5=[CH]1c1ccccc1C(O)(c1ccccc51)[C]12=[C]3(c2ccccc2)[Co]41(C#[O])(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: X-ray Crystallographic and NMR Spectroscopic Study of (η2-Alkene)(μ-alkyne)pentacarbonyldicobalt Complexes: Arrested Pauson−Khand Reaction Intermediates
• Authors of publication: Brusey, Sarah A.; Banide, Emilie V.; Dörrich, Steffen; O’Donohue, Paul; Ortin, Yannick; Müller-Bunz, Helge; Long, Conor; Evans, Paul; McGlinchey, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 21
• Pages of publication: 6308
• a: 15.4109 ± 0.0017 Å
• b: 13.1859 ± 0.0014 Å
• c: 12.1179 ± 0.0013 Å
• α: 90°
• β: 109.525 ± 0.002°
• γ: 90°
• Cell volume: 2320.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No