Information card for entry 1575026

Structure parameters

• Formula: C18 H11 B Br F5 N2 O3 S
• Calculated formula: C18 H11 B Br F5 N2 O3 S
• Title of publication: Catalytic insertion of nitrenes into B–H bonds
• Authors of publication: Ankudinov, Nikita M.; Alexeev, Nikita V.; Podyacheva, Evgeniya S.; Chusov, Denis A.; Lyssenko, Konstantin A.; Perekalin, Dmitry S.
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 6298 - 6306
• a: 7.948 ± 0.002 Å
• b: 8.047 ± 0.002 Å
• c: 16.16 ± 0.004 Å
• α: 92.793 ± 0.009°
• β: 100.437 ± 0.008°
• γ: 107.826 ± 0.009°
• Cell volume: 961.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1492
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No