Information card for entry 7061533

Structure parameters

• Formula: C27 H15 F3 N2 O3 S
• Calculated formula: C27 H15 F3 N2 O3 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.n1c2ccccc2c2cccc3c2c1c1[nH+]c2c(c4c1c3ccc4)cccc2
• Title of publication: Tetrabenzo[b,de,gh,j][1,10]phenanthroline: a nitrogen-doped nanographene as a selective metal cation and proton fluorophore
• Authors of publication: Xu, Xiao; Xia, Ting; Chen, Xu-Lang; Hao, Xiang; Liang, Tongling; Li, Huan-Rong; Gong, Han-Yuan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 24
• Pages of publication: 11835 - 11839
• a: 6.8304 ± 0.0003 Å
• b: 12.7488 ± 0.0005 Å
• c: 24.0214 ± 0.0008 Å
• α: 90°
• β: 95.584 ± 0.003°
• γ: 90°
• Cell volume: 2081.84 ± 0.14 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 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 all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No