Information card for entry 1568345

Structure parameters

• Formula: C28 H22 B2 O4
• Calculated formula: C28 H22 B2 O4
• SMILES: O1B(Oc2c1cccc2)C(=C(B1Oc2c(O1)cccc2)\c1ccc(cc1)C)\c1ccc(cc1)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: 10.3698 ± 0.0002 Å
• b: 10.8321 ± 0.0002 Å
• c: 11.1405 ± 0.0003 Å
• α: 94.791 ± 0.002°
• β: 108.533 ± 0.002°
• γ: 103.715 ± 0.002°
• Cell volume: 1135.37 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0399
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No