Information card for entry 4070111

Structure parameters

• Formula: C30 H16 Cl3 Co2 N O6
• Calculated formula: C30 H16 Cl3 Co2 N O6
• SMILES: [Co]1234([Co]5([C]3(C3(c6ccccc6[CH]2=[CH]1c1c3cccc1)O)=[C]45c1ccc(C#N)cc1)(C#[O])(C#[O])C#[O])(C#[O])C#[O].C(Cl)(Cl)Cl
• 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: 10.7596 ± 0.0009 Å
• b: 12.5615 ± 0.0011 Å
• c: 20.7266 ± 0.0017 Å
• α: 90°
• β: 93.813 ± 0.002°
• γ: 90°
• Cell volume: 2795.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No