Information card for entry 7220980

Structure parameters

• Formula: C26 H20 B F4 N3
• Calculated formula: C26 H20 B F4 N3
• SMILES: [B](F)(F)(F)[F-].n1(c2c([n+](c1)C)cccc2)c1c2c3c4c(cccc4cc2)ccc3cc1.N#CC
• Title of publication: Towards sustainable synthesis of pyren-1-yl azoliums via electrochemical oxidative C‒N coupling
• Authors of publication: de Robillard, Guillaume; Makni, Oumayma; Cattey, Hélène; Andrieu, Jacques; Devillers, Charles H.
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 9
• Pages of publication: 4669
• a: 8.5758 ± 0.0006 Å
• b: 10.4878 ± 0.0007 Å
• c: 12.8368 ± 0.0008 Å
• α: 75.32 ± 0.002°
• β: 78.092 ± 0.002°
• γ: 74.019 ± 0.002°
• Cell volume: 1062.06 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No