Information card for entry 4022572

Structure parameters

• Formula: C22 H22 B F4 N3 O3
• Calculated formula: C22 H22 B F4 N3 O3
• SMILES: [B](F)(F)(F)[F-].[o+]1c2C=C3C=CC=CC(=CC=c2c2c1N(C(=O)N(C2=O)CC)CC)C3.N#CC
• Title of publication: Novel Synthesis, Properties, and Oxidizing Ability of 11,13-Disubstituted 3,8-Methanocycloundeca[8,9-b]pyrimido [5,4-d]-furan-12(11H),14(13H)-dionylium Tetrafluoroborates
• Authors of publication: Shin-ichi Naya; Yohei Yamaguchi; Makoto Nitta
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 9284 - 9291
• a: 8.844 ± 0.006 Å
• b: 15.79 ± 0.01 Å
• c: 15.418 ± 0.006 Å
• α: 90°
• β: 98.12 ± 0.02°
• γ: 90°
• Cell volume: 2131.6 ± 0.2 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No