Information card for entry 4038528

Structure parameters

• Formula: C22 H10 Co2 O9
• Calculated formula: C22 H10 Co2 O9
• SMILES: [Co]12([Co]3([C]41c1oc(=O)c5c(c1C#CCCOC[C]23=4)cccc5)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Intramolecular Nicholas Reactions in the Synthesis of Heteroenediynes fused to Indole, Triazole and Isocoumarin.
• Authors of publication: Danilkina, Natalia A.; D'yachenko, Alexander; Govdi, Anastasia I.; Khlebnikov, Alexander F.; Kornyakov, Ilya; Bräse, Stefan; Balova, Irina A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 13.17979 ± 0.00014 Å
• b: 13.5664 ± 0.00015 Å
• c: 13.59048 ± 0.00012 Å
• α: 105.804 ± 0.0009°
• β: 105.681 ± 0.0009°
• γ: 105.509 ± 0.001°
• Cell volume: 2093.08 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No