Information card for entry 1558047

Structure parameters

• Formula: C40 H35 B F4
• Calculated formula: C40 H35 B F4
• SMILES: [B](F)(F)(F)[F-].c12ccccc1c1cc3C=Cc4ccccc4[C+](c3cc1C2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: A polycyclic aromatic hydrocarbon diradical with pH-responsive magnetic properties.
• Authors of publication: Fu, Xiangyu; Han, Han; Zhang, Di; Yu, Han; He, Qilin; Zhao, Dahui
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 5565 - 5571
• a: 11.9911 ± 0.0001 Å
• b: 34.2594 ± 0.0003 Å
• c: 15.9758 ± 0.0002 Å
• α: 90°
• β: 107.614 ± 0.001°
• γ: 90°
• Cell volume: 6255.29 ± 0.11 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2649
• Weighted residual factors for all reflections included in the refinement: 0.2848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No