Information card for entry 7709316

Structure parameters

• Formula: C22 H20 B4 F6 N8 O
• Calculated formula: C22 H20 B4 F6 N8 O
• SMILES: [B@]12(F)n3c(C=[N]4[B](F)(F)[n]5c6ccccc6[n]6[B](F)(F)[N]7=Cc8c(cc(C)n8[B@](F)(N7c6c5N14)O2)C)c(C)cc3C
• Title of publication: Nucleophilic addition reactions to nitrilium derivatives [B₁₂H₁₁NCCH₃]^- and [B₁₂H₁₁NCCH₂CH₃]^-. Synthesis and structures of <i>closo</i>-dodecaborate-based iminols, amides and amidines.
• Authors of publication: Laskova, Julia; Ananiev, Ivan; Kosenko, Irina; Serdyukov, Alexander; Stogniy, Marina; Sivaev, Igor; Grin, Mikhail; Semioshkin, Andrey; Bregadze, Vladimir I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 3051 - 3059
• a: 8.3897 ± 0.0002 Å
• b: 21.0157 ± 0.0006 Å
• c: 13.7432 ± 0.0004 Å
• α: 90°
• β: 100.331 ± 0.001°
• γ: 90°
• Cell volume: 2383.85 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No