Information card for entry 4135505

Structure parameters

• Formula: C20 H21 Bi F6 N2 O8 S2
• Calculated formula: C20 H21 Bi F6 N2 O8 S2
• SMILES: [Bi]1(c2c[n+](ccc2c2cc[n+](cc12)C)C)c1ccccc1.S(=O)(=O)(C(F)(F)F)[O-].FC(F)(S(=O)(=O)[O-])F.O.O
• Title of publication: Phosphorescent Bismoviologens for Electrophosphorochromism and Visible Light-Induced Cross-Dehydrogenative Coupling.
• Authors of publication: Ma, Wenqiang; Xu, Letian; Zhang, Sikun; Li, Guoping; Ma, Tianyu; Rao, Bin; Zhang, Mingming; He, Gang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2021
• Journal volume: 143
• Journal issue: 3
• Pages of publication: 1590 - 1597
• a: 17.628 ± 0.014 Å
• b: 15.7 ± 0.012 Å
• c: 19.843 ± 0.015 Å
• α: 90°
• β: 97.887 ± 0.01°
• γ: 90°
• Cell volume: 5440 ± 7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No