Information card for entry 7121911

Structure parameters

• Formula: C16 H14 O2
• Calculated formula: C16 H14 O2
• Title of publication: A highly active diradical cobalt(iii) catalyst for the cycloisomerization of alkynoic acids.
• Authors of publication: Leconte, Nicolas; du Moulinet d'Hardemare, Amaury; Philouze, Christian; Thomas, Fabrice
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 59
• Pages of publication: 8241 - 8244
• a: 17.365 ± 0.004 Å
• b: 12.283 ± 0.003 Å
• c: 5.6968 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1215.1 ± 0.5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No