Information card for entry 4085976

Structure parameters

• Formula: C21 H30 B Co F4 O
• Calculated formula: C21 H30 B Co F4 O
• 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: 8.3978 ± 0.0006 Å
• b: 10.5938 ± 0.0008 Å
• c: 24.6587 ± 0.0018 Å
• α: 87.4032 ± 0.0009°
• β: 88.7435 ± 0.0008°
• γ: 70.2237 ± 0.0008°
• Cell volume: 2062.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No