Information card for entry 4021355

Structure parameters

• Formula: C23 H18 B F4 N3 O2
• Calculated formula: C23 H18 B F4 N3 O2
• SMILES: [B](F)(F)(F)[F-].O=C1N(C2=[N+](C3C(=C2C(=O)N1C)C=Cc1c(C=3)cccc1)c1ccccc1)C
• Title of publication: Synthesis, Properties, and Oxidizing Ability of Areno-Annulated 1,3-Dimethyl-10-phenylcyclohepta[4,5]pyrrolo[2,3-d]pyrimidine- 2,4(1,3H)-dionylium Ions
• Authors of publication: Shin-ichi Naya; Hiroshi Ohtoshi; Makoto Nitta
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 176 - 184
• a: 9.308 ± 0.004 Å
• b: 11.827 ± 0.005 Å
• c: 18.955 ± 0.009 Å
• α: 90°
• β: 104.258 ± 0.017°
• γ: 90°
• Cell volume: 2022.6 ± 1.5 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: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No