Information card for entry 7061535

Structure parameters

• Formula: C57 H36 Cu F3 N4 O4 S
• Calculated formula: C57 H36 Cu F3 N4 O4 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[Cu]12([n]3c4ccccc4c4cccc5c4c3c3[n]1c1c(c4c3c5ccc4)cccc1)[n]1c3ccccc3c3cccc4c3c1c1[n]2c2c(c3c1c4ccc3)cccc2.O1CCCC1
• 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: 9.7994 ± 0.0003 Å
• b: 13.3018 ± 0.0004 Å
• c: 17.3876 ± 0.0004 Å
• α: 76.769 ± 0.002°
• β: 78.23 ± 0.002°
• γ: 89.087 ± 0.002°
• Cell volume: 2158.79 ± 0.11 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1358
• 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