Information card for entry 1568338

Structure parameters

• Formula: C16 H14 B2 O4
• Calculated formula: C16 H14 B2 O4
• SMILES: O1B(Oc2c1cccc2)C(=C(B1Oc2c(O1)cccc2)\C)\C
• Title of publication: Nickel boryl complexes and nickel-catalyzed alkyne borylation.
• Authors of publication: Tendera, Lukas; Fantuzzi, Felipe; Marder, Todd B.; Radius, Udo
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2215 - 2228
• a: 5.7823 ± 0.0002 Å
• b: 8.4295 ± 0.0004 Å
• c: 14.2439 ± 0.0005 Å
• α: 87.274 ± 0.003°
• β: 84.401 ± 0.003°
• γ: 89.585 ± 0.003°
• Cell volume: 690.18 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.2217
• Weighted residual factors for all reflections included in the refinement: 0.2231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No