Information card for entry 4022578

Structure parameters

• Formula: C17 H13 B F4 N2 O3
• Calculated formula: C17 H13 B F4 N2 O3
• SMILES: [B](F)(F)(F)[F-].[O+]1C2=Cc3c(C=CC2=C2C=1N(C)C(=O)N(C)C2=O)cccc3
• Title of publication: Synthesis, Properties, and Oxidizing Ability of 9,11-Dimethylbenzocyclohepta[6,7-b]pyrimido[5,4-d]furan- 10(9H),12(11H)-dionylium Tetrafluoroborate
• Authors of publication: Shin-ichi Naya; Takeshi Tokunaka; Makoto Nitta
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 9317 - 9321
• a: 7.862 ± 0.002 Å
• b: 7.873 ± 0.002 Å
• c: 14.511 ± 0.004 Å
• α: 93.47 ± 0.02°
• β: 103.69 ± 0.02°
• γ: 114.54 ± 0.01°
• Cell volume: 780.9 ± 0.4 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No