Information card for entry 4070109

Structure parameters

• Formula: C30 H15 Co2 F3 O7
• Calculated formula: C30 H15 Co2 F3 O7
• SMILES: c12ccccc1C=Cc1ccccc1C2(O)[C]12=[C]3(c4ccc(cc4)C(F)(F)F)[Co]1(C#[O])(C#[O])(C#[O])[Co]23(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: 9.8271 ± 0.001 Å
• b: 20.906 ± 0.002 Å
• c: 13.1398 ± 0.0013 Å
• α: 90°
• β: 99.147 ± 0.002°
• γ: 90°
• Cell volume: 2665.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.031
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No