Information card for entry 1559174

Structure parameters

• Common name: 2-NO2cation
• Chemical name: 2-NO2cation
• Formula: C31 H39 B F4 N5 O4
• Calculated formula: C31 H38 B F4 N5 O4
• SMILES: [B](F)(F)(F)[F-].O(c1c2c3c4c([n+](c2ccc1)CCCN(C)C)ccc(N(=O)=O)c4n(c1c3c(OC)ccc1)CCCN(C)C)C
• Title of publication: Persistent, highly localized, and tunable [4]helicene radicals
• Authors of publication: Shaikh, Aslam C.; Moutet, Jules; Veleta, José M.; Hossain, Md Mubarak; Bloch, Jan; Astashkin, Andrei V.; Gianetti, Thomas L.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 22.423 ± 0.0007 Å
• b: 11.1591 ± 0.0004 Å
• c: 26.6457 ± 0.0011 Å
• α: 90°
• β: 113.726 ± 0.001°
• γ: 90°
• Cell volume: 6103.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No