Information card for entry 4031007

Structure parameters

• Formula: C23 H12 Co2 O6 S
• Calculated formula: C23 H12 Co2 O6 S
• SMILES: [Co]12([Co]3([C]41c1sc5c(cccc5)c1C#CCCC=CC[C]23=4)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Ring-Closing Metathesis of Co2(CO)6-Alkyne Complexes for the Synthesis of 11-Membered Dienediynes: Overcoming Thermodynamic Barriers.
• Authors of publication: Danilkina, Natalia A.; Lyapunova, Anna G.; Khlebnikov, Alexander F.; Starova, Galina L.; Bräse, Stefan; Balova, Irina A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5546 - 5555
• a: 11.435 ± 0.0005 Å
• b: 13.7734 ± 0.0004 Å
• c: 27.2118 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4285.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No