Information card for entry 1574010

Structure parameters

• Formula: C30 H42 B N O
• Calculated formula: C30 H42 B N O
• SMILES: [O]#C/[B](=C1\N(c2c(cccc2C(C)C)C(C)C)C(CC1(C)C)(C)C)c1c(cc(cc1C)C)C
• Title of publication: Harnessing transient CAAC-stabilized mesitylborylenes for chalcogen activation.
• Authors of publication: Michel, Maximilian; Endres, Lukas; Fantuzzi, Felipe; Krummenacher, Ivo; Braunschweig, Holger
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 5632 - 5639
• a: 9.1568 ± 0.0001 Å
• b: 11.115 ± 0.0001 Å
• c: 26.1678 ± 0.0003 Å
• α: 90°
• β: 95.763 ± 0.001°
• γ: 90°
• Cell volume: 2649.84 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No