Information card for entry 7156872

Structure parameters

• Formula: C28 H21 B F4 O2
• Calculated formula: C28 H21 B F4 O2
• Title of publication: Borylative cyclisation of diynes using BCl₃ and borocations.
• Authors of publication: Warner, Andrew J.; Enright, Kieron M.; Cole, John M.; Yuan, Kang; McGough, John S.; Ingleson, Michael J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5520 - 5525
• a: 8.1811 ± 0.0005 Å
• b: 12.0413 ± 0.0009 Å
• c: 12.5311 ± 0.001 Å
• α: 74.768 ± 0.007°
• β: 73.263 ± 0.006°
• γ: 72.295 ± 0.006°
• Cell volume: 1105.21 ± 0.15 ų
• Cell temperature: 150.02 ± 0.1 K
• Ambient diffraction temperature: 150.02 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0502
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No