Information card for entry 4085978

Structure parameters

• Formula: C21 H30 B Co F4 O
• Calculated formula: C21 H30 B Co F4 O
• SMILES: [Co]12345678(C9[C@H](C[CH]4=[CH]3[CH]2=[CH]19)CCC(=O)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.[B](F)(F)(F)[F-]
• 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: 7.6504 ± 0.0004 Å
• b: 15.5039 ± 0.0007 Å
• c: 17.5002 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2075.72 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No