Information card for entry 4078229

Structure parameters

• Formula: C16 H18 B N5 O4 S2
• Calculated formula: C16 H18 B N5 O4 S2
• Title of publication: C‒H Bond Amination by Photochemically Generated Transient Borylnitrenes at Room Temperature: A Combined Experimental and Theoretical Investigation of the Insertion Mechanism and Influence of Substituents
• Authors of publication: Filthaus, Matthias; Schwertmann, Larissa; Neuhaus, Patrik; Seidel, Rüdiger W.; Oppel, Iris M.; Bettinger, Holger F.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 10
• Pages of publication: 3894
• a: 20.875 ± 0.005 Å
• b: 8.8602 ± 0.0017 Å
• c: 5.2408 ± 0.0011 Å
• α: 90°
• β: 102.626 ± 0.018°
• γ: 90°
• Cell volume: 945.9 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No