Information card for entry 7061532

Structure parameters

• Formula: C28 H20 N2 O
• Calculated formula: C28 H20 N2 O
• SMILES: OCC.c12ccccc1c1cccc3c4cccc5c6ccccc6nc(c45)c(c13)n2
• 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: 5.0045 ± 0.001 Å
• b: 16.99 ± 0.003 Å
• c: 22.671 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1927.6 ± 0.7 ų
• Cell temperature: 99.97 ± 0.13 K
• Ambient diffraction temperature: 99.97 ± 0.13 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No