Information card for entry 4085979

Structure parameters

• Formula: C21 H29 Co O
• Calculated formula: C21 H29 Co O
• SMILES: [Co]1234567([CH]8=[CH]1[CH]2=[CH]3C[C@H]1CCC(=O)C[C@H]81)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.[Co]1234567([CH]8=[CH]1[CH]2=[CH]3C[C@@H]1CCC(=O)C[C@@H]81)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C
• Title of publication: Cobalt-Mediated η5-Pentadienyl/Alkyne [5 + 2] Cycloaddition Reactions: Substitution Effects, Bicyclic Synthesis, and Photochemical η4-Cycloheptadiene Demetalation
• Authors of publication: Ylijoki, Kai E. O.; Kirk, Andrew D.; Böcklein, Sebastian; Witherell, Ross D.; Stryker, Jeffrey M.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 13
• Pages of publication: 3335
• a: 14.0561 ± 0.0014 Å
• b: 8.6637 ± 0.0009 Å
• c: 16.6265 ± 0.0016 Å
• α: 90°
• β: 113.909 ± 0.001°
• γ: 90°
• Cell volume: 1851 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0354
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No